============================================================ | | | Crystallography & NMR System (CNS) | | CNSsolve | | | ============================================================ Version: 1.1 Status: General release ============================================================ Written by: A.T.Brunger, P.D.Adams, G.M.Clore, W.L.DeLano, P.Gros, R.W.Grosse-Kunstleve, J.-S.Jiang, J.Kuszewski, M.Nilges, N.S.Pannu, R.J.Read, L.M.Rice, T.Simonson, G.L.Warren. Copyright (c) 1997-2001 Yale University ============================================================ Running on machine: cesg-master.biochem.wisc.edu (Linux,32-bit) Program started by: volkman Program started at: 23:15:18 on 3-Feb-04 ============================================================ FFT3C: Using FFTPACK4.1 CNSsolve>define( DEFINE>{* selection of atoms other than hydrogens for which coordinates DEFINE> will be generated *} DEFINE>{* to generate coordinates for all unknown atoms use: (not(known)) *} DEFINE>{===>} atom_build=(not(known)); DEFINE>{============================= output files ================================} DEFINE> DEFINE>{* input coordinate file *} DEFINE>{===>} coordinate_infile="1xxx_2.pdb"; DEFINE> DEFINE>{* output coordinate file *} DEFINE>{===>} coordinate_outfile="1xxx_2_cns.pdb"; DEFINE>) CNSsolve> CNSsolve> checkversion 1.1 Program version= 1.1 File version= 1.1 CNSsolve> CNSsolve> evaluate ($log_level=verbose) Assuming literal string "VERBOSE" EVALUATE: symbol $LOG_LEVEL set to "VERBOSE" (string) CNSsolve> evaluate ($par_nonbonded="PROLSQ") EVALUATE: symbol $PAR_NONBONDED set to "PROLSQ" (string) CNSsolve> CNSsolve> !@generateProtonsJFD.inp CNSsolve> CNSsolve>{===========================================================================} CNSsolve>{ things below this line do not need to be changed } CNSsolve>{===========================================================================} CNSsolve> CNSsolve>remarks changed Tue Sep 2 09:48:07 CDT 2003 CNSsolve>remarks by jfd to include a fes residue CNSsolve> CNSsolve>!@generate_tmoc.inp CNSsolve> CNSsolve>topology reset end CNSsolve>structure reset end Status of internal molecular topology database: -> NATOM= 0(MAXA= 40000) NBOND= 0(MAXB= 40000) -> NTHETA= 0(MAXT= 80000) NGRP= 0(MAXGRP= 40000) -> NPHI= 0(MAXP= 80000) NIMPHI= 0(MAXIMP= 40000) -> NNB= 0(MAXNB= 40000) CNSsolve> CNSsolve>topology RTFRDR>{===>} @TOPPAR:topallhdg5.3.pro ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.pro opened. RTFRDR>remark file topallhdg.pro version 5.3 date 23-Sept-02 RTFRDR>remark for file parallhdg.pro version 5.3 date 13-Feb-02 or later RTFRDR>remark Geometric energy function parameters for distance geometry and RTFRDR>remark simulated annealing. RTFRDR>remark Author: Michael Nilges, EMBL Heidelberg; Institut Pasteur, Paris RTFRDR>remark This file contains modifications from M. Williams, UCL London RTFRDR>remark Last modification 16-Sept-02 RTFRDR> RTFRDR>set echo off message off end RTFRDR>end CNSsolve> CNSsolve>! no chain id. CNSsolve>segment name=" " SEGMENT> chain CHAIN> @TOPPAR:topallhdg5.3.pep CHAIN>REMARKS TOPH19.pep -MACRO for protein sequence CHAIN>SET ECHO=FALSE END CHAIN> sequence SEQUENCE> @1xxx.seq SEQUENCE>GLU SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =HIS SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =GLN SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =PHE SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =TRP SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =ASP SEQUence-element (terminate with END) =TYR SEQUence-element (terminate with END) =ARG SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =SER SEQUence-element (terminate with END) =ASN SEQUence-element (terminate with END) =LEU SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =GLY SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =MET SEQUence-element (terminate with END) =HIS SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =ILE SEQUence-element (terminate with END) =GLN SEQUence-element (terminate with END) =ALA SEQUence-element (terminate with END) =PRO SEQUence-element (terminate with END) =VAL SEQUence-element (terminate with END) =THR SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) =GLU SEQUence-element (terminate with END) =LYS SEQUence-element (terminate with END) = end SEGMNT: 101 residues were inserted into segment " " CHAIN> end SEGMENT>end Status of internal molecular topology database: -> NATOM= 1586(MAXA= 40000) NBOND= 1598(MAXB= 40000) -> NTHETA= 2925(MAXT= 80000) NGRP= 103(MAXGRP= 40000) -> NPHI= 2500(MAXP= 80000) NIMPHI= 774(MAXIMP= 40000) -> NNB= 618(MAXNB= 40000) CNSsolve> CNSsolve>! turn peptide from trans to cis CNSsolve>!patch CISP reference=nil=( resid 80 ) end CNSsolve> CNSsolve>coor @&coordinate_infile COOR>HEADER Structures from CYANA 06-01-2004 COOR>REMARK model 2 COOR>ATOM 1840 N GLU A 1 1.325 0.000 0.000 1.00 0.00 %READC-ERR: atom 1 GLU HN not found in molecular structure %READC-ERR: atom 1 GLU 2HB not found in molecular structure %READC-ERR: atom 1 GLU 3HB not found in molecular structure %READC-ERR: atom 1 GLU QB not found in molecular structure %READC-ERR: atom 1 GLU 2HG not found in molecular structure %READC-ERR: atom 1 GLU 3HG not found in molecular structure %READC-ERR: atom 1 GLU QG not found in molecular structure %READC-ERR: atom 2 ALA QB not found in molecular structure %READC-ERR: atom 2 ALA 1HB not found in molecular structure %READC-ERR: atom 2 ALA 2HB not found in molecular structure %READC-ERR: atom 2 ALA 3HB not found in molecular structure %READC-ERR: atom 3 GLU 2HB not found in molecular structure %READC-ERR: atom 3 GLU 3HB not found in molecular structure %READC-ERR: atom 3 GLU QB not found in molecular structure %READC-ERR: atom 3 GLU 2HG not found in molecular structure %READC-ERR: atom 3 GLU 3HG not found in molecular structure %READC-ERR: atom 3 GLU QG not found in molecular structure %READC-ERR: atom 4 VAL QG1 not found in molecular structure %READC-ERR: atom 4 VAL QG2 not found in molecular structure %READC-ERR: atom 4 VAL 1HG1 not found in molecular structure %READC-ERR: atom 4 VAL 2HG1 not found in molecular structure %READC-ERR: atom 4 VAL 3HG1 not found in molecular structure %READC-ERR: atom 4 VAL 1HG2 not found in molecular structure %READC-ERR: atom 4 VAL 2HG2 not found in molecular structure %READC-ERR: atom 4 VAL 3HG2 not found in molecular structure %READC-ERR: atom 4 VAL QQG not found in molecular structure %READC-ERR: atom 5 HIS 2HB not found in molecular structure %READC-ERR: atom 5 HIS 3HB not found in molecular structure %READC-ERR: atom 5 HIS QB not found in molecular structure %READC-ERR: atom 6 ASN 2HB not found in molecular structure %READC-ERR: atom 6 ASN 3HB not found in molecular structure %READC-ERR: atom 6 ASN QB not found in molecular structure %READC-ERR: atom 6 ASN 1HD2 not found in molecular structure %READC-ERR: atom 6 ASN 2HD2 not found in molecular structure %READC-ERR: atom 6 ASN QD2 not found in molecular structure %READC-ERR: atom 7 GLN 2HB not found in molecular structure %READC-ERR: atom 7 GLN 3HB not found in molecular structure %READC-ERR: atom 7 GLN QB not found in molecular structure %READC-ERR: atom 7 GLN 2HG not found in molecular structure %READC-ERR: atom 7 GLN 3HG not found in molecular structure %READC-ERR: atom 7 GLN QG not found in molecular structure %READC-ERR: atom 7 GLN 1HE2 not found in molecular structure %READC-ERR: atom 7 GLN 2HE2 not found in molecular structure %READC-ERR: atom 7 GLN QE2 not found in molecular structure %READC-ERR: atom 8 LEU 2HB not found in molecular structure %READC-ERR: atom 8 LEU 3HB not found in molecular structure %READC-ERR: atom 8 LEU QB not found in molecular structure %READC-ERR: atom 8 LEU QD1 not found in molecular structure %READC-ERR: atom 8 LEU QD2 not found in molecular structure %READC-ERR: atom 8 LEU 1HD1 not found in molecular structure %READC-ERR: atom 8 LEU 2HD1 not found in molecular structure %READC-ERR: atom 8 LEU 3HD1 not found in molecular structure %READC-ERR: atom 8 LEU 1HD2 not found in molecular structure %READC-ERR: atom 8 LEU 2HD2 not found in molecular structure %READC-ERR: atom 8 LEU 3HD2 not found in molecular structure %READC-ERR: atom 8 LEU QQD not found in molecular structure %READC-ERR: atom 9 GLU 2HB not found in molecular structure %READC-ERR: atom 9 GLU 3HB not found in molecular structure %READC-ERR: atom 9 GLU QB not found in molecular structure %READC-ERR: atom 9 GLU 2HG not found in molecular structure %READC-ERR: atom 9 GLU 3HG not found in molecular structure %READC-ERR: atom 9 GLU QG not found in molecular structure %READC-ERR: atom 10 ILE QG2 not found in molecular structure %READC-ERR: atom 10 ILE 1HG2 not found in molecular structure %READC-ERR: atom 10 ILE 2HG2 not found in molecular structure %READC-ERR: atom 10 ILE 3HG2 not found in molecular structure %READC-ERR: atom 10 ILE 2HG1 not found in molecular structure %READC-ERR: atom 10 ILE 3HG1 not found in molecular structure %READC-ERR: atom 10 ILE QG1 not found in molecular structure %READC-ERR: atom 10 ILE QD1 not found in molecular structure %READC-ERR: atom 10 ILE 1HD1 not found in molecular structure %READC-ERR: atom 10 ILE 2HD1 not found in molecular structure %READC-ERR: atom 10 ILE 3HD1 not found in molecular structure %READC-ERR: atom 11 LYS 2HB not found in molecular structure %READC-ERR: atom 11 LYS 3HB not found in molecular structure %READC-ERR: atom 11 LYS QB not found in molecular structure %READC-ERR: atom 11 LYS 2HG not found in molecular structure %READC-ERR: atom 11 LYS 3HG not found in molecular structure %READC-ERR: atom 11 LYS QG not found in molecular structure %READC-ERR: atom 11 LYS 2HD not found in molecular structure %READC-ERR: atom 11 LYS 3HD not found in molecular structure %READC-ERR: atom 11 LYS QD not found in molecular structure %READC-ERR: atom 11 LYS 2HE not found in molecular structure %READC-ERR: atom 11 LYS 3HE not found in molecular structure %READC-ERR: atom 11 LYS QE not found in molecular structure %READC-ERR: atom 11 LYS 1HZ not found in molecular structure %READC-ERR: atom 11 LYS 2HZ not found in molecular structure %READC-ERR: atom 11 LYS 3HZ not found in molecular structure %READC-ERR: atom 11 LYS QZ not found in molecular structure %READC-ERR: atom 12 PHE 2HB not found in molecular structure %READC-ERR: atom 12 PHE 3HB not found in molecular structure %READC-ERR: atom 12 PHE QB not found in molecular structure %READC-ERR: atom 12 PHE QD not found in molecular structure %READC-ERR: atom 12 PHE QE not found in molecular structure %READC-ERR: atom 12 PHE QR not found in molecular structure %READC-ERR: atom 13 ARG 2HB not found in molecular structure %READC-ERR: atom 13 ARG 3HB not found in molecular structure %READC-ERR: atom 13 ARG QB not found in molecular structure %READC-ERR: atom 13 ARG 2HG not found in molecular structure %READC-ERR: atom 13 ARG 3HG not found in molecular structure %READC-ERR: atom 13 ARG QG not found in molecular structure %READC-ERR: atom 13 ARG 2HD not found in molecular structure %READC-ERR: atom 13 ARG 3HD not found in molecular structure %READC-ERR: atom 13 ARG QD not found in molecular structure %READC-ERR: atom 13 ARG 1HH1 not found in molecular structure %READC-ERR: atom 13 ARG 2HH1 not found in molecular structure %READC-ERR: atom 13 ARG QH1 not found in molecular structure %READC-ERR: atom 13 ARG 1HH2 not found in molecular structure %READC-ERR: atom 13 ARG 2HH2 not found in molecular structure %READC-ERR: atom 13 ARG QH2 not found in molecular structure %READC-ERR: atom 14 LEU 2HB not found in molecular structure %READC-ERR: atom 14 LEU 3HB not found in molecular structure %READC-ERR: atom 14 LEU QB not found in molecular structure %READC-ERR: atom 14 LEU QD1 not found in molecular structure %READC-ERR: atom 14 LEU QD2 not found in molecular structure %READC-ERR: atom 14 LEU 1HD1 not found in molecular structure %READC-ERR: atom 14 LEU 2HD1 not found in molecular structure %READC-ERR: atom 14 LEU 3HD1 not found in molecular structure %READC-ERR: atom 14 LEU 1HD2 not found in molecular structure %READC-ERR: atom 14 LEU 2HD2 not found in molecular structure %READC-ERR: atom 14 LEU 3HD2 not found in molecular structure %READC-ERR: atom 14 LEU QQD not found in molecular structure %READC-ERR: atom 15 THR QG2 not found in molecular structure %READC-ERR: atom 15 THR 1HG2 not found in molecular structure %READC-ERR: atom 15 THR 2HG2 not found in molecular structure %READC-ERR: atom 15 THR 3HG2 not found in molecular structure %READC-ERR: atom 16 ASP 2HB not found in molecular structure %READC-ERR: atom 16 ASP 3HB not found in molecular structure %READC-ERR: atom 16 ASP QB not found in molecular structure %READC-ERR: atom 17 GLY 1HA not found in molecular structure %READC-ERR: atom 17 GLY 2HA not found in molecular structure %READC-ERR: atom 17 GLY QA not found in molecular structure %READC-ERR: atom 18 SER 2HB not found in molecular structure %READC-ERR: atom 18 SER 3HB not found in molecular structure %READC-ERR: atom 18 SER QB not found in molecular structure %READC-ERR: atom 19 ASP 2HB not found in molecular structure %READC-ERR: atom 19 ASP 3HB not found in molecular structure %READC-ERR: atom 19 ASP QB not found in molecular structure %READC-ERR: atom 20 ILE QG2 not found in molecular structure %READC-ERR: atom 20 ILE 1HG2 not found in molecular structure %READC-ERR: atom 20 ILE 2HG2 not found in molecular structure %READC-ERR: atom 20 ILE 3HG2 not found in molecular structure %READC-ERR: atom 20 ILE 2HG1 not found in molecular structure %READC-ERR: atom 20 ILE 3HG1 not found in molecular structure %READC-ERR: atom 20 ILE QG1 not found in molecular structure %READC-ERR: atom 20 ILE QD1 not found in molecular structure %READC-ERR: atom 20 ILE 1HD1 not found in molecular structure %READC-ERR: atom 20 ILE 2HD1 not found in molecular structure %READC-ERR: atom 20 ILE 3HD1 not found in molecular structure %READC-ERR: atom 21 GLY 1HA not found in molecular structure %READC-ERR: atom 21 GLY 2HA not found in molecular structure %READC-ERR: atom 21 GLY QA not found in molecular structure %READC-ERR: atom 22 PRO 2HB not found in molecular structure %READC-ERR: atom 22 PRO 3HB not found in molecular structure %READC-ERR: atom 22 PRO QB not found in molecular structure %READC-ERR: atom 22 PRO 2HG not found in molecular structure %READC-ERR: atom 22 PRO 3HG not found in molecular structure %READC-ERR: atom 22 PRO QG not found in molecular structure %READC-ERR: atom 22 PRO 2HD not found in molecular structure %READC-ERR: atom 22 PRO 3HD not found in molecular structure %READC-ERR: atom 22 PRO QD not found in molecular structure %READC-ERR: atom 23 LYS 2HB not found in molecular structure %READC-ERR: atom 23 LYS 3HB not found in molecular structure %READC-ERR: atom 23 LYS QB not found in molecular structure %READC-ERR: atom 23 LYS 2HG not found in molecular structure %READC-ERR: atom 23 LYS 3HG not found in molecular structure %READC-ERR: atom 23 LYS QG not found in molecular structure %READC-ERR: atom 23 LYS 2HD not found in molecular structure %READC-ERR: atom 23 LYS 3HD not found in molecular structure %READC-ERR: atom 23 LYS QD not found in molecular structure %READC-ERR: atom 23 LYS 2HE not found in molecular structure %READC-ERR: atom 23 LYS 3HE not found in molecular structure %READC-ERR: atom 23 LYS QE not found in molecular structure %READC-ERR: atom 23 LYS 1HZ not found in molecular structure %READC-ERR: atom 23 LYS 2HZ not found in molecular structure %READC-ERR: atom 23 LYS 3HZ not found in molecular structure %READC-ERR: atom 23 LYS QZ not found in molecular structure %READC-ERR: atom 24 ALA QB not found in molecular structure %READC-ERR: atom 24 ALA 1HB not found in molecular structure %READC-ERR: atom 24 ALA 2HB not found in molecular structure %READC-ERR: atom 24 ALA 3HB not found in molecular structure %READC-ERR: atom 25 PHE 2HB not found in molecular structure %READC-ERR: atom 25 PHE 3HB not found in molecular structure %READC-ERR: atom 25 PHE QB not found in molecular structure %READC-ERR: atom 25 PHE QD not found in molecular structure %READC-ERR: atom 25 PHE QE not found in molecular structure %READC-ERR: atom 25 PHE QR not found in molecular structure %READC-ERR: atom 26 PRO 2HB not found in molecular structure %READC-ERR: atom 26 PRO 3HB not found in molecular structure %READC-ERR: atom 26 PRO QB not found in molecular structure %READC-ERR: atom 26 PRO 2HG not found in molecular structure %READC-ERR: atom 26 PRO 3HG not found in molecular structure %READC-ERR: atom 26 PRO QG not found in molecular structure %READC-ERR: atom 26 PRO 2HD not found in molecular structure %READC-ERR: atom 26 PRO 3HD not found in molecular structure %READC-ERR: atom 26 PRO QD not found in molecular structure %READC-ERR: atom 27 ASP 2HB not found in molecular structure %READC-ERR: atom 27 ASP 3HB not found in molecular structure %READC-ERR: atom 27 ASP QB not found in molecular structure %READC-ERR: atom 28 ALA QB not found in molecular structure %READC-ERR: atom 28 ALA 1HB not found in molecular structure %READC-ERR: atom 28 ALA 2HB not found in molecular structure %READC-ERR: atom 28 ALA 3HB not found in molecular structure %READC-ERR: atom 29 THR QG2 not found in molecular structure %READC-ERR: atom 29 THR 1HG2 not found in molecular structure %READC-ERR: atom 29 THR 2HG2 not found in molecular structure %READC-ERR: atom 29 THR 3HG2 not found in molecular structure %READC-ERR: atom 30 THR QG2 not found in molecular structure %READC-ERR: atom 30 THR 1HG2 not found in molecular structure %READC-ERR: atom 30 THR 2HG2 not found in molecular structure %READC-ERR: atom 30 THR 3HG2 not found in molecular structure %READC-ERR: atom 31 VAL QG1 not found in molecular structure %READC-ERR: atom 31 VAL QG2 not found in molecular structure %READC-ERR: atom 31 VAL 1HG1 not found in molecular structure %READC-ERR: atom 31 VAL 2HG1 not found in molecular structure %READC-ERR: atom 31 VAL 3HG1 not found in molecular structure %READC-ERR: atom 31 VAL 1HG2 not found in molecular structure %READC-ERR: atom 31 VAL 2HG2 not found in molecular structure %READC-ERR: atom 31 VAL 3HG2 not found in molecular structure %READC-ERR: atom 31 VAL QQG not found in molecular structure %READC-ERR: atom 32 SER 2HB not found in molecular structure %READC-ERR: atom 32 SER 3HB not found in molecular structure %READC-ERR: atom 32 SER QB not found in molecular structure %READC-ERR: atom 33 ALA QB not found in molecular structure %READC-ERR: atom 33 ALA 1HB not found in molecular structure %READC-ERR: atom 33 ALA 2HB not found in molecular structure %READC-ERR: atom 33 ALA 3HB not found in molecular structure %READC-ERR: atom 34 LEU 2HB not found in molecular structure %READC-ERR: atom 34 LEU 3HB not found in molecular structure %READC-ERR: atom 34 LEU QB not found in molecular structure %READC-ERR: atom 34 LEU QD1 not found in molecular structure %READC-ERR: atom 34 LEU QD2 not found in molecular structure %READC-ERR: atom 34 LEU 1HD1 not found in molecular structure %READC-ERR: atom 34 LEU 2HD1 not found in molecular structure %READC-ERR: atom 34 LEU 3HD1 not found in molecular structure %READC-ERR: atom 34 LEU 1HD2 not found in molecular structure %READC-ERR: atom 34 LEU 2HD2 not found in molecular structure %READC-ERR: atom 34 LEU 3HD2 not found in molecular structure %READC-ERR: atom 34 LEU QQD not found in molecular structure %READC-ERR: atom 35 LYS 2HB not found in molecular structure %READC-ERR: atom 35 LYS 3HB not found in molecular structure %READC-ERR: atom 35 LYS QB not found in molecular structure %READC-ERR: atom 35 LYS 2HG not found in molecular structure %READC-ERR: atom 35 LYS 3HG not found in molecular structure %READC-ERR: atom 35 LYS QG not found in molecular structure %READC-ERR: atom 35 LYS 2HD not found in molecular structure %READC-ERR: atom 35 LYS 3HD not found in molecular structure %READC-ERR: atom 35 LYS QD not found in molecular structure %READC-ERR: atom 35 LYS 2HE not found in molecular structure %READC-ERR: atom 35 LYS 3HE not found in molecular structure %READC-ERR: atom 35 LYS QE not found in molecular structure %READC-ERR: atom 35 LYS 1HZ not found in molecular structure %READC-ERR: atom 35 LYS 2HZ not found in molecular structure %READC-ERR: atom 35 LYS 3HZ not found in molecular structure %READC-ERR: atom 35 LYS QZ not found in molecular structure %READC-ERR: atom 36 GLU 2HB not found in molecular structure %READC-ERR: atom 36 GLU 3HB not found in molecular structure %READC-ERR: atom 36 GLU QB not found in molecular structure %READC-ERR: atom 36 GLU 2HG not found in molecular structure %READC-ERR: atom 36 GLU 3HG not found in molecular structure %READC-ERR: atom 36 GLU QG not found in molecular structure %READC-ERR: atom 37 THR QG2 not found in molecular structure %READC-ERR: atom 37 THR 1HG2 not found in molecular structure %READC-ERR: atom 37 THR 2HG2 not found in molecular structure %READC-ERR: atom 37 THR 3HG2 not found in molecular structure %READC-ERR: atom 38 VAL QG1 not found in molecular structure %READC-ERR: atom 38 VAL QG2 not found in molecular structure %READC-ERR: atom 38 VAL 1HG1 not found in molecular structure %READC-ERR: atom 38 VAL 2HG1 not found in molecular structure %READC-ERR: atom 38 VAL 3HG1 not found in molecular structure %READC-ERR: atom 38 VAL 1HG2 not found in molecular structure %READC-ERR: atom 38 VAL 2HG2 not found in molecular structure %READC-ERR: atom 38 VAL 3HG2 not found in molecular structure %READC-ERR: atom 38 VAL QQG not found in molecular structure %READC-ERR: atom 39 ILE QG2 not found in molecular structure %READC-ERR: atom 39 ILE 1HG2 not found in molecular structure %READC-ERR: atom 39 ILE 2HG2 not found in molecular structure %READC-ERR: atom 39 ILE 3HG2 not found in molecular structure %READC-ERR: atom 39 ILE 2HG1 not found in molecular structure %READC-ERR: atom 39 ILE 3HG1 not found in molecular structure %READC-ERR: atom 39 ILE QG1 not found in molecular structure %READC-ERR: atom 39 ILE QD1 not found in molecular structure %READC-ERR: atom 39 ILE 1HD1 not found in molecular structure %READC-ERR: atom 39 ILE 2HD1 not found in molecular structure %READC-ERR: atom 39 ILE 3HD1 not found in molecular structure %READC-ERR: atom 40 SER 2HB not found in molecular structure %READC-ERR: atom 40 SER 3HB not found in molecular structure %READC-ERR: atom 40 SER QB not found in molecular structure %READC-ERR: atom 41 GLU 2HB not found in molecular structure %READC-ERR: atom 41 GLU 3HB not found in molecular structure %READC-ERR: atom 41 GLU QB not found in molecular structure %READC-ERR: atom 41 GLU 2HG not found in molecular structure %READC-ERR: atom 41 GLU 3HG not found in molecular structure %READC-ERR: atom 41 GLU QG not found in molecular structure %READC-ERR: atom 42 TRP 2HB not found in molecular structure %READC-ERR: atom 42 TRP 3HB not found in molecular structure %READC-ERR: atom 42 TRP QB not found in molecular structure %READC-ERR: atom 43 PRO 2HB not found in molecular structure %READC-ERR: atom 43 PRO 3HB not found in molecular structure %READC-ERR: atom 43 PRO QB not found in molecular structure %READC-ERR: atom 43 PRO 2HG not found in molecular structure %READC-ERR: atom 43 PRO 3HG not found in molecular structure %READC-ERR: atom 43 PRO QG not found in molecular structure %READC-ERR: atom 43 PRO 2HD not found in molecular structure %READC-ERR: atom 43 PRO 3HD not found in molecular structure %READC-ERR: atom 43 PRO QD not found in molecular structure %READC-ERR: atom 44 ARG 2HB not found in molecular structure %READC-ERR: atom 44 ARG 3HB not found in molecular structure %READC-ERR: atom 44 ARG QB not found in molecular structure %READC-ERR: atom 44 ARG 2HG not found in molecular structure %READC-ERR: atom 44 ARG 3HG not found in molecular structure %READC-ERR: atom 44 ARG QG not found in molecular structure %READC-ERR: atom 44 ARG 2HD not found in molecular structure %READC-ERR: atom 44 ARG 3HD not found in molecular structure %READC-ERR: atom 44 ARG QD not found in molecular structure %READC-ERR: atom 44 ARG 1HH1 not found in molecular structure %READC-ERR: atom 44 ARG 2HH1 not found in molecular structure %READC-ERR: atom 44 ARG QH1 not found in molecular structure %READC-ERR: atom 44 ARG 1HH2 not found in molecular structure %READC-ERR: atom 44 ARG 2HH2 not found in molecular structure %READC-ERR: atom 44 ARG QH2 not found in molecular structure %READC-ERR: atom 45 GLU 2HB not found in molecular structure %READC-ERR: atom 45 GLU 3HB not found in molecular structure %READC-ERR: atom 45 GLU QB not found in molecular structure %READC-ERR: atom 45 GLU 2HG not found in molecular structure %READC-ERR: atom 45 GLU 3HG not found in molecular structure %READC-ERR: atom 45 GLU QG not found in molecular structure %READC-ERR: atom 46 LYS 2HB not found in molecular structure %READC-ERR: atom 46 LYS 3HB not found in molecular structure %READC-ERR: atom 46 LYS QB not found in molecular structure %READC-ERR: atom 46 LYS 2HG not found in molecular structure %READC-ERR: atom 46 LYS 3HG not found in molecular structure %READC-ERR: atom 46 LYS QG not found in molecular structure %READC-ERR: atom 46 LYS 2HD not found in molecular structure %READC-ERR: atom 46 LYS 3HD not found in molecular structure %READC-ERR: atom 46 LYS QD not found in molecular structure %READC-ERR: atom 46 LYS 2HE not found in molecular structure %READC-ERR: atom 46 LYS 3HE not found in molecular structure %READC-ERR: atom 46 LYS QE not found in molecular structure %READC-ERR: atom 46 LYS 1HZ not found in molecular structure %READC-ERR: atom 46 LYS 2HZ not found in molecular structure %READC-ERR: atom 46 LYS 3HZ not found in molecular structure %READC-ERR: atom 46 LYS QZ not found in molecular structure %READC-ERR: atom 47 GLU 2HB not found in molecular structure %READC-ERR: atom 47 GLU 3HB not found in molecular structure %READC-ERR: atom 47 GLU QB not found in molecular structure %READC-ERR: atom 47 GLU 2HG not found in molecular structure %READC-ERR: atom 47 GLU 3HG not found in molecular structure %READC-ERR: atom 47 GLU QG not found in molecular structure %READC-ERR: atom 48 ASN 2HB not found in molecular structure %READC-ERR: atom 48 ASN 3HB not found in molecular structure %READC-ERR: atom 48 ASN QB not found in molecular structure %READC-ERR: atom 48 ASN 1HD2 not found in molecular structure %READC-ERR: atom 48 ASN 2HD2 not found in molecular structure %READC-ERR: atom 48 ASN QD2 not found in molecular structure %READC-ERR: atom 49 GLY 1HA not found in molecular structure %READC-ERR: atom 49 GLY 2HA not found in molecular structure %READC-ERR: atom 49 GLY QA not found in molecular structure %READC-ERR: atom 50 PRO 2HB not found in molecular structure %READC-ERR: atom 50 PRO 3HB not found in molecular structure %READC-ERR: atom 50 PRO QB not found in molecular structure %READC-ERR: atom 50 PRO 2HG not found in molecular structure %READC-ERR: atom 50 PRO 3HG not found in molecular structure %READC-ERR: atom 50 PRO QG not found in molecular structure %READC-ERR: atom 50 PRO 2HD not found in molecular structure %READC-ERR: atom 50 PRO 3HD not found in molecular structure %READC-ERR: atom 50 PRO QD not found in molecular structure %READC-ERR: atom 51 LYS 2HB not found in molecular structure %READC-ERR: atom 51 LYS 3HB not found in molecular structure %READC-ERR: atom 51 LYS QB not found in molecular structure %READC-ERR: atom 51 LYS 2HG not found in molecular structure %READC-ERR: atom 51 LYS 3HG not found in molecular structure %READC-ERR: atom 51 LYS QG not found in molecular structure %READC-ERR: atom 51 LYS 2HD not found in molecular structure %READC-ERR: atom 51 LYS 3HD not found in molecular structure %READC-ERR: atom 51 LYS QD not found in molecular structure %READC-ERR: atom 51 LYS 2HE not found in molecular structure %READC-ERR: atom 51 LYS 3HE not found in molecular structure %READC-ERR: atom 51 LYS QE not found in molecular structure %READC-ERR: atom 51 LYS 1HZ not found in molecular structure %READC-ERR: atom 51 LYS 2HZ not found in molecular structure %READC-ERR: atom 51 LYS 3HZ not found in molecular structure %READC-ERR: atom 51 LYS QZ not found in molecular structure %READC-ERR: atom 52 THR QG2 not found in molecular structure %READC-ERR: atom 52 THR 1HG2 not found in molecular structure %READC-ERR: atom 52 THR 2HG2 not found in molecular structure %READC-ERR: atom 52 THR 3HG2 not found in molecular structure %READC-ERR: atom 53 VAL QG1 not found in molecular structure %READC-ERR: atom 53 VAL QG2 not found in molecular structure %READC-ERR: atom 53 VAL 1HG1 not found in molecular structure %READC-ERR: atom 53 VAL 2HG1 not found in molecular structure %READC-ERR: atom 53 VAL 3HG1 not found in molecular structure %READC-ERR: atom 53 VAL 1HG2 not found in molecular structure %READC-ERR: atom 53 VAL 2HG2 not found in molecular structure %READC-ERR: atom 53 VAL 3HG2 not found in molecular structure %READC-ERR: atom 53 VAL QQG not found in molecular structure %READC-ERR: atom 54 LYS 2HB not found in molecular structure %READC-ERR: atom 54 LYS 3HB not found in molecular structure %READC-ERR: atom 54 LYS QB not found in molecular structure %READC-ERR: atom 54 LYS 2HG not found in molecular structure %READC-ERR: atom 54 LYS 3HG not found in molecular structure %READC-ERR: atom 54 LYS QG not found in molecular structure %READC-ERR: atom 54 LYS 2HD not found in molecular structure %READC-ERR: atom 54 LYS 3HD not found in molecular structure %READC-ERR: atom 54 LYS QD not found in molecular structure %READC-ERR: atom 54 LYS 2HE not found in molecular structure %READC-ERR: atom 54 LYS 3HE not found in molecular structure %READC-ERR: atom 54 LYS QE not found in molecular structure %READC-ERR: atom 54 LYS 1HZ not found in molecular structure %READC-ERR: atom 54 LYS 2HZ not found in molecular structure %READC-ERR: atom 54 LYS 3HZ not found in molecular structure %READC-ERR: atom 54 LYS QZ not found in molecular structure %READC-ERR: atom 55 GLU 2HB not found in molecular structure %READC-ERR: atom 55 GLU 3HB not found in molecular structure %READC-ERR: atom 55 GLU QB not found in molecular structure %READC-ERR: atom 55 GLU 2HG not found in molecular structure %READC-ERR: atom 55 GLU 3HG not found in molecular structure %READC-ERR: atom 55 GLU QG not found in molecular structure %READC-ERR: atom 56 VAL QG1 not found in molecular structure %READC-ERR: atom 56 VAL QG2 not found in molecular structure %READC-ERR: atom 56 VAL 1HG1 not found in molecular structure %READC-ERR: atom 56 VAL 2HG1 not found in molecular structure %READC-ERR: atom 56 VAL 3HG1 not found in molecular structure %READC-ERR: atom 56 VAL 1HG2 not found in molecular structure %READC-ERR: atom 56 VAL 2HG2 not found in molecular structure %READC-ERR: atom 56 VAL 3HG2 not found in molecular structure %READC-ERR: atom 56 VAL QQG not found in molecular structure %READC-ERR: atom 57 LYS 2HB not found in molecular structure %READC-ERR: atom 57 LYS 3HB not found in molecular structure %READC-ERR: atom 57 LYS QB not found in molecular structure %READC-ERR: atom 57 LYS 2HG not found in molecular structure %READC-ERR: atom 57 LYS 3HG not found in molecular structure %READC-ERR: atom 57 LYS QG not found in molecular structure %READC-ERR: atom 57 LYS 2HD not found in molecular structure %READC-ERR: atom 57 LYS 3HD not found in molecular structure %READC-ERR: atom 57 LYS QD not found in molecular structure %READC-ERR: atom 57 LYS 2HE not found in molecular structure %READC-ERR: atom 57 LYS 3HE not found in molecular structure %READC-ERR: atom 57 LYS QE not found in molecular structure %READC-ERR: atom 57 LYS 1HZ not found in molecular structure %READC-ERR: atom 57 LYS 2HZ not found in molecular structure %READC-ERR: atom 57 LYS 3HZ not found in molecular structure %READC-ERR: atom 57 LYS QZ not found in molecular structure %READC-ERR: atom 58 LEU 2HB not found in molecular structure %READC-ERR: atom 58 LEU 3HB not found in molecular structure %READC-ERR: atom 58 LEU QB not found in molecular structure %READC-ERR: atom 58 LEU QD1 not found in molecular structure %READC-ERR: atom 58 LEU QD2 not found in molecular structure %READC-ERR: atom 58 LEU 1HD1 not found in molecular structure %READC-ERR: atom 58 LEU 2HD1 not found in molecular structure %READC-ERR: atom 58 LEU 3HD1 not found in molecular structure %READC-ERR: atom 58 LEU 1HD2 not found in molecular structure %READC-ERR: atom 58 LEU 2HD2 not found in molecular structure %READC-ERR: atom 58 LEU 3HD2 not found in molecular structure %READC-ERR: atom 58 LEU QQD not found in molecular structure %READC-ERR: atom 59 ILE QG2 not found in molecular structure %READC-ERR: atom 59 ILE 1HG2 not found in molecular structure %READC-ERR: atom 59 ILE 2HG2 not found in molecular structure %READC-ERR: atom 59 ILE 3HG2 not found in molecular structure %READC-ERR: atom 59 ILE 2HG1 not found in molecular structure %READC-ERR: atom 59 ILE 3HG1 not found in molecular structure %READC-ERR: atom 59 ILE QG1 not found in molecular structure %READC-ERR: atom 59 ILE QD1 not found in molecular structure %READC-ERR: atom 59 ILE 1HD1 not found in molecular structure %READC-ERR: atom 59 ILE 2HD1 not found in molecular structure %READC-ERR: atom 59 ILE 3HD1 not found in molecular structure %READC-ERR: atom 60 SER 2HB not found in molecular structure %READC-ERR: atom 60 SER 3HB not found in molecular structure %READC-ERR: atom 60 SER QB not found in molecular structure %READC-ERR: atom 61 ALA QB not found in molecular structure %READC-ERR: atom 61 ALA 1HB not found in molecular structure %READC-ERR: atom 61 ALA 2HB not found in molecular structure %READC-ERR: atom 61 ALA 3HB not found in molecular structure %READC-ERR: atom 62 GLY 1HA not found in molecular structure %READC-ERR: atom 62 GLY 2HA not found in molecular structure %READC-ERR: atom 62 GLY QA not found in molecular structure %READC-ERR: atom 63 LYS 2HB not found in molecular structure %READC-ERR: atom 63 LYS 3HB not found in molecular structure %READC-ERR: atom 63 LYS QB not found in molecular structure %READC-ERR: atom 63 LYS 2HG not found in molecular structure %READC-ERR: atom 63 LYS 3HG not found in molecular structure %READC-ERR: atom 63 LYS QG not found in molecular structure %READC-ERR: atom 63 LYS 2HD not found in molecular structure %READC-ERR: atom 63 LYS 3HD not found in molecular structure %READC-ERR: atom 63 LYS QD not found in molecular structure %READC-ERR: atom 63 LYS 2HE not found in molecular structure %READC-ERR: atom 63 LYS 3HE not found in molecular structure %READC-ERR: atom 63 LYS QE not found in molecular structure %READC-ERR: atom 63 LYS 1HZ not found in molecular structure %READC-ERR: atom 63 LYS 2HZ not found in molecular structure %READC-ERR: atom 63 LYS 3HZ not found in molecular structure %READC-ERR: atom 63 LYS QZ not found in molecular structure %READC-ERR: atom 64 VAL QG1 not found in molecular structure %READC-ERR: atom 64 VAL QG2 not found in molecular structure %READC-ERR: atom 64 VAL 1HG1 not found in molecular structure %READC-ERR: atom 64 VAL 2HG1 not found in molecular structure %READC-ERR: atom 64 VAL 3HG1 not found in molecular structure %READC-ERR: atom 64 VAL 1HG2 not found in molecular structure %READC-ERR: atom 64 VAL 2HG2 not found in molecular structure %READC-ERR: atom 64 VAL 3HG2 not found in molecular structure %READC-ERR: atom 64 VAL QQG not found in molecular structure %READC-ERR: atom 65 LEU 2HB not found in molecular structure %READC-ERR: atom 65 LEU 3HB not found in molecular structure %READC-ERR: atom 65 LEU QB not found in molecular structure %READC-ERR: atom 65 LEU QD1 not found in molecular structure %READC-ERR: atom 65 LEU QD2 not found in molecular structure %READC-ERR: atom 65 LEU 1HD1 not found in molecular structure %READC-ERR: atom 65 LEU 2HD1 not found in molecular structure %READC-ERR: atom 65 LEU 3HD1 not found in molecular structure %READC-ERR: atom 65 LEU 1HD2 not found in molecular structure %READC-ERR: atom 65 LEU 2HD2 not found in molecular structure %READC-ERR: atom 65 LEU 3HD2 not found in molecular structure %READC-ERR: atom 65 LEU QQD not found in molecular structure %READC-ERR: atom 66 GLU 2HB not found in molecular structure %READC-ERR: atom 66 GLU 3HB not found in molecular structure %READC-ERR: atom 66 GLU QB not found in molecular structure %READC-ERR: atom 66 GLU 2HG not found in molecular structure %READC-ERR: atom 66 GLU 3HG not found in molecular structure %READC-ERR: atom 66 GLU QG not found in molecular structure %READC-ERR: atom 67 ASN 2HB not found in molecular structure %READC-ERR: atom 67 ASN 3HB not found in molecular structure %READC-ERR: atom 67 ASN QB not found in molecular structure %READC-ERR: atom 67 ASN 1HD2 not found in molecular structure %READC-ERR: atom 67 ASN 2HD2 not found in molecular structure %READC-ERR: atom 67 ASN QD2 not found in molecular structure %READC-ERR: atom 68 SER 2HB not found in molecular structure %READC-ERR: atom 68 SER 3HB not found in molecular structure %READC-ERR: atom 68 SER QB not found in molecular structure %READC-ERR: atom 69 LYS 2HB not found in molecular structure %READC-ERR: atom 69 LYS 3HB not found in molecular structure %READC-ERR: atom 69 LYS QB not found in molecular structure %READC-ERR: atom 69 LYS 2HG not found in molecular structure %READC-ERR: atom 69 LYS 3HG not found in molecular structure %READC-ERR: atom 69 LYS QG not found in molecular structure %READC-ERR: atom 69 LYS 2HD not found in molecular structure %READC-ERR: atom 69 LYS 3HD not found in molecular structure %READC-ERR: atom 69 LYS QD not found in molecular structure %READC-ERR: atom 69 LYS 2HE not found in molecular structure %READC-ERR: atom 69 LYS 3HE not found in molecular structure %READC-ERR: atom 69 LYS QE not found in molecular structure %READC-ERR: atom 69 LYS 1HZ not found in molecular structure %READC-ERR: atom 69 LYS 2HZ not found in molecular structure %READC-ERR: atom 69 LYS 3HZ not found in molecular structure %READC-ERR: atom 69 LYS QZ not found in molecular structure %READC-ERR: atom 70 THR QG2 not found in molecular structure %READC-ERR: atom 70 THR 1HG2 not found in molecular structure %READC-ERR: atom 70 THR 2HG2 not found in molecular structure %READC-ERR: atom 70 THR 3HG2 not found in molecular structure %READC-ERR: atom 71 VAL QG1 not found in molecular structure %READC-ERR: atom 71 VAL QG2 not found in molecular structure %READC-ERR: atom 71 VAL 1HG1 not found in molecular structure %READC-ERR: atom 71 VAL 2HG1 not found in molecular structure %READC-ERR: atom 71 VAL 3HG1 not found in molecular structure %READC-ERR: atom 71 VAL 1HG2 not found in molecular structure %READC-ERR: atom 71 VAL 2HG2 not found in molecular structure %READC-ERR: atom 71 VAL 3HG2 not found in molecular structure %READC-ERR: atom 71 VAL QQG not found in molecular structure %READC-ERR: atom 72 LYS 2HB not found in molecular structure %READC-ERR: atom 72 LYS 3HB not found in molecular structure %READC-ERR: atom 72 LYS QB not found in molecular structure %READC-ERR: atom 72 LYS 2HG not found in molecular structure %READC-ERR: atom 72 LYS 3HG not found in molecular structure %READC-ERR: atom 72 LYS QG not found in molecular structure %READC-ERR: atom 72 LYS 2HD not found in molecular structure %READC-ERR: atom 72 LYS 3HD not found in molecular structure %READC-ERR: atom 72 LYS QD not found in molecular structure %READC-ERR: atom 72 LYS 2HE not found in molecular structure %READC-ERR: atom 72 LYS 3HE not found in molecular structure %READC-ERR: atom 72 LYS QE not found in molecular structure %READC-ERR: atom 72 LYS 1HZ not found in molecular structure %READC-ERR: atom 72 LYS 2HZ not found in molecular structure %READC-ERR: atom 72 LYS 3HZ not found in molecular structure %READC-ERR: atom 72 LYS QZ not found in molecular structure %READC-ERR: atom 73 ASP 2HB not found in molecular structure %READC-ERR: atom 73 ASP 3HB not found in molecular structure %READC-ERR: atom 73 ASP QB not found in molecular structure %READC-ERR: atom 74 TYR 2HB not found in molecular structure %READC-ERR: atom 74 TYR 3HB not found in molecular structure %READC-ERR: atom 74 TYR QB not found in molecular structure %READC-ERR: atom 74 TYR QD not found in molecular structure %READC-ERR: atom 74 TYR QE not found in molecular structure %READC-ERR: atom 74 TYR QR not found in molecular structure %READC-ERR: atom 75 ARG 2HB not found in molecular structure %READC-ERR: atom 75 ARG 3HB not found in molecular structure %READC-ERR: atom 75 ARG QB not found in molecular structure %READC-ERR: atom 75 ARG 2HG not found in molecular structure %READC-ERR: atom 75 ARG 3HG not found in molecular structure %READC-ERR: atom 75 ARG QG not found in molecular structure %READC-ERR: atom 75 ARG 2HD not found in molecular structure %READC-ERR: atom 75 ARG 3HD not found in molecular structure %READC-ERR: atom 75 ARG QD not found in molecular structure %READC-ERR: atom 75 ARG 1HH1 not found in molecular structure %READC-ERR: atom 75 ARG 2HH1 not found in molecular structure %READC-ERR: atom 75 ARG QH1 not found in molecular structure %READC-ERR: atom 75 ARG 1HH2 not found in molecular structure %READC-ERR: atom 75 ARG 2HH2 not found in molecular structure %READC-ERR: atom 75 ARG QH2 not found in molecular structure %READC-ERR: atom 76 SER 2HB not found in molecular structure %READC-ERR: atom 76 SER 3HB not found in molecular structure %READC-ERR: atom 76 SER QB not found in molecular structure %READC-ERR: atom 77 PRO 2HB not found in molecular structure %READC-ERR: atom 77 PRO 3HB not found in molecular structure %READC-ERR: atom 77 PRO QB not found in molecular structure %READC-ERR: atom 77 PRO 2HG not found in molecular structure %READC-ERR: atom 77 PRO 3HG not found in molecular structure %READC-ERR: atom 77 PRO QG not found in molecular structure %READC-ERR: atom 77 PRO 2HD not found in molecular structure %READC-ERR: atom 77 PRO 3HD not found in molecular structure %READC-ERR: atom 77 PRO QD not found in molecular structure %READC-ERR: atom 78 VAL QG1 not found in molecular structure %READC-ERR: atom 78 VAL QG2 not found in molecular structure %READC-ERR: atom 78 VAL 1HG1 not found in molecular structure %READC-ERR: atom 78 VAL 2HG1 not found in molecular structure %READC-ERR: atom 78 VAL 3HG1 not found in molecular structure %READC-ERR: atom 78 VAL 1HG2 not found in molecular structure %READC-ERR: atom 78 VAL 2HG2 not found in molecular structure %READC-ERR: atom 78 VAL 3HG2 not found in molecular structure %READC-ERR: atom 78 VAL QQG not found in molecular structure %READC-ERR: atom 79 SER 2HB not found in molecular structure %READC-ERR: atom 79 SER 3HB not found in molecular structure %READC-ERR: atom 79 SER QB not found in molecular structure %READC-ERR: atom 80 ASN 2HB not found in molecular structure %READC-ERR: atom 80 ASN 3HB not found in molecular structure %READC-ERR: atom 80 ASN QB not found in molecular structure %READC-ERR: atom 80 ASN 1HD2 not found in molecular structure %READC-ERR: atom 80 ASN 2HD2 not found in molecular structure %READC-ERR: atom 80 ASN QD2 not found in molecular structure %READC-ERR: atom 81 LEU 2HB not found in molecular structure %READC-ERR: atom 81 LEU 3HB not found in molecular structure %READC-ERR: atom 81 LEU QB not found in molecular structure %READC-ERR: atom 81 LEU QD1 not found in molecular structure %READC-ERR: atom 81 LEU QD2 not found in molecular structure %READC-ERR: atom 81 LEU 1HD1 not found in molecular structure %READC-ERR: atom 81 LEU 2HD1 not found in molecular structure %READC-ERR: atom 81 LEU 3HD1 not found in molecular structure %READC-ERR: atom 81 LEU 1HD2 not found in molecular structure %READC-ERR: atom 81 LEU 2HD2 not found in molecular structure %READC-ERR: atom 81 LEU 3HD2 not found in molecular structure %READC-ERR: atom 81 LEU QQD not found in molecular structure %READC-ERR: atom 82 ALA QB not found in molecular structure %READC-ERR: atom 82 ALA 1HB not found in molecular structure %READC-ERR: atom 82 ALA 2HB not found in molecular structure %READC-ERR: atom 82 ALA 3HB not found in molecular structure %READC-ERR: atom 83 GLY 1HA not found in molecular structure %READC-ERR: atom 83 GLY 2HA not found in molecular structure %READC-ERR: atom 83 GLY QA not found in molecular structure %READC-ERR: atom 84 ALA QB not found in molecular structure %READC-ERR: atom 84 ALA 1HB not found in molecular structure %READC-ERR: atom 84 ALA 2HB not found in molecular structure %READC-ERR: atom 84 ALA 3HB not found in molecular structure %READC-ERR: atom 85 VAL QG1 not found in molecular structure %READC-ERR: atom 85 VAL QG2 not found in molecular structure %READC-ERR: atom 85 VAL 1HG1 not found in molecular structure %READC-ERR: atom 85 VAL 2HG1 not found in molecular structure %READC-ERR: atom 85 VAL 3HG1 not found in molecular structure %READC-ERR: atom 85 VAL 1HG2 not found in molecular structure %READC-ERR: atom 85 VAL 2HG2 not found in molecular structure %READC-ERR: atom 85 VAL 3HG2 not found in molecular structure %READC-ERR: atom 85 VAL QQG not found in molecular structure %READC-ERR: atom 86 THR QG2 not found in molecular structure %READC-ERR: atom 86 THR 1HG2 not found in molecular structure %READC-ERR: atom 86 THR 2HG2 not found in molecular structure %READC-ERR: atom 86 THR 3HG2 not found in molecular structure %READC-ERR: atom 87 THR QG2 not found in molecular structure %READC-ERR: atom 87 THR 1HG2 not found in molecular structure %READC-ERR: atom 87 THR 2HG2 not found in molecular structure %READC-ERR: atom 87 THR 3HG2 not found in molecular structure %READC-ERR: atom 88 MET 2HB not found in molecular structure %READC-ERR: atom 88 MET 3HB not found in molecular structure %READC-ERR: atom 88 MET QB not found in molecular structure %READC-ERR: atom 88 MET 2HG not found in molecular structure %READC-ERR: atom 88 MET 3HG not found in molecular structure %READC-ERR: atom 88 MET QG not found in molecular structure %READC-ERR: atom 88 MET QE not found in molecular structure %READC-ERR: atom 88 MET 1HE not found in molecular structure %READC-ERR: atom 88 MET 2HE not found in molecular structure %READC-ERR: atom 88 MET 3HE not found in molecular structure %READC-ERR: atom 89 HIS 2HB not found in molecular structure %READC-ERR: atom 89 HIS 3HB not found in molecular structure %READC-ERR: atom 89 HIS QB not found in molecular structure %READC-ERR: atom 90 VAL QG1 not found in molecular structure %READC-ERR: atom 90 VAL QG2 not found in molecular structure %READC-ERR: atom 90 VAL 1HG1 not found in molecular structure %READC-ERR: atom 90 VAL 2HG1 not found in molecular structure %READC-ERR: atom 90 VAL 3HG1 not found in molecular structure %READC-ERR: atom 90 VAL 1HG2 not found in molecular structure %READC-ERR: atom 90 VAL 2HG2 not found in molecular structure %READC-ERR: atom 90 VAL 3HG2 not found in molecular structure %READC-ERR: atom 90 VAL QQG not found in molecular structure %READC-ERR: atom 91 ILE QG2 not found in molecular structure %READC-ERR: atom 91 ILE 1HG2 not found in molecular structure %READC-ERR: atom 91 ILE 2HG2 not found in molecular structure %READC-ERR: atom 91 ILE 3HG2 not found in molecular structure %READC-ERR: atom 91 ILE 2HG1 not found in molecular structure %READC-ERR: atom 91 ILE 3HG1 not found in molecular structure %READC-ERR: atom 91 ILE QG1 not found in molecular structure %READC-ERR: atom 91 ILE QD1 not found in molecular structure %READC-ERR: atom 91 ILE 1HD1 not found in molecular structure %READC-ERR: atom 91 ILE 2HD1 not found in molecular structure %READC-ERR: atom 91 ILE 3HD1 not found in molecular structure %READC-ERR: atom 92 ILE QG2 not found in molecular structure %READC-ERR: atom 92 ILE 1HG2 not found in molecular structure %READC-ERR: atom 92 ILE 2HG2 not found in molecular structure %READC-ERR: atom 92 ILE 3HG2 not found in molecular structure %READC-ERR: atom 92 ILE 2HG1 not found in molecular structure %READC-ERR: atom 92 ILE 3HG1 not found in molecular structure %READC-ERR: atom 92 ILE QG1 not found in molecular structure %READC-ERR: atom 92 ILE QD1 not found in molecular structure %READC-ERR: atom 92 ILE 1HD1 not found in molecular structure %READC-ERR: atom 92 ILE 2HD1 not found in molecular structure %READC-ERR: atom 92 ILE 3HD1 not found in molecular structure %READC-ERR: atom 93 GLN 2HB not found in molecular structure %READC-ERR: atom 93 GLN 3HB not found in molecular structure %READC-ERR: atom 93 GLN QB not found in molecular structure %READC-ERR: atom 93 GLN 2HG not found in molecular structure %READC-ERR: atom 93 GLN 3HG not found in molecular structure %READC-ERR: atom 93 GLN QG not found in molecular structure %READC-ERR: atom 93 GLN 1HE2 not found in molecular structure %READC-ERR: atom 93 GLN 2HE2 not found in molecular structure %READC-ERR: atom 93 GLN QE2 not found in molecular structure %READC-ERR: atom 94 ALA QB not found in molecular structure %READC-ERR: atom 94 ALA 1HB not found in molecular structure %READC-ERR: atom 94 ALA 2HB not found in molecular structure %READC-ERR: atom 94 ALA 3HB not found in molecular structure %READC-ERR: atom 95 PRO 2HB not found in molecular structure %READC-ERR: atom 95 PRO 3HB not found in molecular structure %READC-ERR: atom 95 PRO QB not found in molecular structure %READC-ERR: atom 95 PRO 2HG not found in molecular structure %READC-ERR: atom 95 PRO 3HG not found in molecular structure %READC-ERR: atom 95 PRO QG not found in molecular structure %READC-ERR: atom 95 PRO 2HD not found in molecular structure %READC-ERR: atom 95 PRO 3HD not found in molecular structure %READC-ERR: atom 95 PRO QD not found in molecular structure %READC-ERR: atom 96 VAL QG1 not found in molecular structure %READC-ERR: atom 96 VAL QG2 not found in molecular structure %READC-ERR: atom 96 VAL 1HG1 not found in molecular structure %READC-ERR: atom 96 VAL 2HG1 not found in molecular structure %READC-ERR: atom 96 VAL 3HG1 not found in molecular structure %READC-ERR: atom 96 VAL 1HG2 not found in molecular structure %READC-ERR: atom 96 VAL 2HG2 not found in molecular structure %READC-ERR: atom 96 VAL 3HG2 not found in molecular structure %READC-ERR: atom 96 VAL QQG not found in molecular structure %READC-ERR: atom 97 THR QG2 not found in molecular structure %READC-ERR: atom 97 THR 1HG2 not found in molecular structure %READC-ERR: atom 97 THR 2HG2 not found in molecular structure %READC-ERR: atom 97 THR 3HG2 not found in molecular structure %READC-ERR: atom 98 GLU 2HB not found in molecular structure %READC-ERR: atom 98 GLU 3HB not found in molecular structure %READC-ERR: atom 98 GLU QB not found in molecular structure %READC-ERR: atom 98 GLU 2HG not found in molecular structure %READC-ERR: atom 98 GLU 3HG not found in molecular structure %READC-ERR: atom 98 GLU QG not found in molecular structure %READC-ERR: atom 99 LYS 2HB not found in molecular structure %READC-ERR: atom 99 LYS 3HB not found in molecular structure %READC-ERR: atom 99 LYS QB not found in molecular structure %READC-ERR: atom 99 LYS 2HG not found in molecular structure %READC-ERR: atom 99 LYS 3HG not found in molecular structure %READC-ERR: atom 99 LYS QG not found in molecular structure %READC-ERR: atom 99 LYS 2HD not found in molecular structure %READC-ERR: atom 99 LYS 3HD not found in molecular structure %READC-ERR: atom 99 LYS QD not found in molecular structure %READC-ERR: atom 99 LYS 2HE not found in molecular structure %READC-ERR: atom 99 LYS 3HE not found in molecular structure %READC-ERR: atom 99 LYS QE not found in molecular structure %READC-ERR: atom 99 LYS 1HZ not found in molecular structure %READC-ERR: atom 99 LYS 2HZ not found in molecular structure %READC-ERR: atom 99 LYS 3HZ not found in molecular structure %READC-ERR: atom 99 LYS QZ not found in molecular structure %READC-ERR: atom 100 GLU 2HB not found in molecular structure %READC-ERR: atom 100 GLU 3HB not found in molecular structure %READC-ERR: atom 100 GLU QB not found in molecular structure %READC-ERR: atom 100 GLU 2HG not found in molecular structure %READC-ERR: atom 100 GLU 3HG not found in molecular structure %READC-ERR: atom 100 GLU QG not found in molecular structure %READC-ERR: atom 101 LYS 2HB not found in molecular structure %READC-ERR: atom 101 LYS 3HB not found in molecular structure %READC-ERR: atom 101 LYS QB not found in molecular structure %READC-ERR: atom 101 LYS 2HG not found in molecular structure %READC-ERR: atom 101 LYS 3HG not found in molecular structure %READC-ERR: atom 101 LYS QG not found in molecular structure %READC-ERR: atom 101 LYS 2HD not found in molecular structure %READC-ERR: atom 101 LYS 3HD not found in molecular structure %READC-ERR: atom 101 LYS QD not found in molecular structure %READC-ERR: atom 101 LYS 2HE not found in molecular structure %READC-ERR: atom 101 LYS 3HE not found in molecular structure %READC-ERR: atom 101 LYS QE not found in molecular structure %READC-ERR: atom 101 LYS 1HZ not found in molecular structure %READC-ERR: atom 101 LYS 2HZ not found in molecular structure %READC-ERR: atom 101 LYS 3HZ not found in molecular structure %READC-ERR: atom 101 LYS QZ not found in molecular structure %READC-ERR: atom 101 LYS O not found in molecular structure COOR>END CNSsolve>parameter @TOPPAR:parallhdg5.3.pro end PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end SHOW: sum over selected elements = 2.000000 CNSsolve> CNSsolve> if ( $log_level = verbose ) then CNSsolve> set message=normal echo=on end CNSsolve> else CNSsolve> set message=off echo=off end CNSsolve> end if CNSsolve> CNSsolve> CNSsolve> identity (store1) (none) SELRPN: 0 atoms have been selected out of 1586 CNSsolve> CNSsolve> identity (store1) (&atom_build) SELRPN: 539 atoms have been selected out of 1586 CNSsolve> identity (store1) (store1 or hydrogen) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> CNSsolve> show sum(1) (store1) SELRPN: 809 atoms have been selected out of 1586 SHOW: sum over selected elements = 809.000000 CNSsolve> evaluate ($tobuild=$result) EVALUATE: symbol $TOBUILD set to 809.000 (real) CNSsolve> CNSsolve> !evaluate ($tobuild=0) CNSsolve> CNSsolve> if ( $tobuild > 0 ) then NEXTCD: condition evaluated as true CNSsolve> CNSsolve> fix selection=(not(store1)) end SELRPN: 777 atoms have been selected out of 1586 CNSsolve> CNSsolve> show sum(1) (store1) SELRPN: 809 atoms have been selected out of 1586 SHOW: sum over selected elements = 809.000000 CNSsolve> evaluate ($moving=$result) EVALUATE: symbol $MOVING set to 809.000 (real) CNSsolve> CNSsolve> if ( $moving > 0 ) then NEXTCD: condition evaluated as true CNSsolve> for $id in id (tag and byres(store1)) loop avco SELRPN: 101 atoms have been selected out of 1586 FOR ID LOOP: symbol ID set to 1.00000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 2.056300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.05630 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 0.112300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 0.112300 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -2.692600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -2.69260 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 18.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 4.031143 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.03114 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 3.160286 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.16029 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = -1.166000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -1.16600 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 28.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 7.024545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.02455 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 4.424818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.42482 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -3.784364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -3.78436 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 43.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 9.415000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.41500 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 5.007000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.00700 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 0.677200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 0.677200 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 59.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1586 SHOW: average of selected elements = 13.690063 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.6901 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1586 SHOW: average of selected elements = 7.701000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.70100 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1586 SHOW: average of selected elements = -0.684063 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to -0.684063 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 77.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 13.953800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 13.9538 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 9.126700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.12670 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 3.834400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 3.83440 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 91.0000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 9.708818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.70882 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 10.111091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 10.1111 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 5.540818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.54082 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 108.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 10.124727 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.1247 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 12.874909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.8749 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 8.837273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.83727 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 127.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 9.334000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 9.33400 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 8.926273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.92627 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 11.667909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.6679 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 142.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 4.806545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.80655 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 11.080091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 11.0801 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 13.171727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.1717 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 161.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 4.713364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.71336 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 9.245091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.24509 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 18.200818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.2008 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 183.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1586 SHOW: average of selected elements = -0.278833 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.278833 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1586 SHOW: average of selected elements = 10.107056 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 10.1071 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1586 SHOW: average of selected elements = 16.301389 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.3014 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 203.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = 1.537571 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.53757 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = 10.578929 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 10.5789 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = 24.283500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 24.2835 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 227.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -3.312636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.31264 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 8.830455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.83045 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 23.705091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.7051 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 246.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -4.893909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.89391 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 11.874364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 11.8744 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 26.954636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 26.9546 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 260.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -4.514600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.51460 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 8.341600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.34160 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 29.145200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 29.1452 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 272.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = -0.502200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -0.502200 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 8.358800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.35880 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 27.697800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 27.6978 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 279.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = -1.195778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.19578 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 5.790333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.79033 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 25.506444 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 25.5064 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 290.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 1.783700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.78370 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 4.792500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.79250 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 23.195900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.1959 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 302.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 0.005545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 0.554545E-02 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 5.052818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.05282 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 18.734091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.7341 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 321.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 2.234400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.23440 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 3.476600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.47660 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 16.689800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.6898 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 328.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 5.339375 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.33938 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 4.756875 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.75688 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 14.922375 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.9224 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 342.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 3.695909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.69591 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 6.119091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.11909 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 10.430273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.4303 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 364.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 5.751857 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.75186 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 7.676714 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 7.67671 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 8.278286 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.27829 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 374.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1586 SHOW: average of selected elements = 3.829722 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.82972 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1586 SHOW: average of selected elements = 10.571611 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 10.5716 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 18 atoms have been selected out of 1586 SHOW: average of selected elements = 9.211667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.21167 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 394.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 5.918375 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.91837 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 13.482250 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.4823 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 4.598000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.59800 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 408.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 8.062200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.06220 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 17.381400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 17.3814 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 4.756500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.75650 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 420.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 5.282714 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 5.28271 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 17.705571 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 17.7056 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 2.367857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 2.36786 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 430.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 2.585455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.58545 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 15.491000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.4910 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 4.226636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.22664 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 444.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -1.230000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.23000 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 17.665909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 17.6659 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 4.009545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 4.00955 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 458.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -1.789200 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.78920 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 18.732100 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 18.7321 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 8.412000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.41200 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 474.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = -5.234778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -5.23478 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 16.812778 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 16.8128 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 6.327333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.32733 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 485.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = -3.375286 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.37529 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 13.799857 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.7999 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 6.101286 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.10129 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 495.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -1.422636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.42264 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 14.054909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 14.0549 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 10.043909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.0439 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 514.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -5.547818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -5.54782 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 15.193455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.1935 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 11.316727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.3167 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 536.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -7.465818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.46582 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 11.836000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 11.8360 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 7.724727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.72473 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 551.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -3.405909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.40591 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 9.352364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.35236 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 9.305091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.30509 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 565.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -5.259800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -5.25980 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 9.554400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.55440 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 13.300300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.3003 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 581.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -8.996545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -8.99655 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 9.007545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 9.00755 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 11.485182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.4852 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 600.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = -7.466556 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.46656 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 5.305222 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 5.30522 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 9.518778 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.51878 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 611.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -4.469636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.46964 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 4.273545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 4.27355 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 13.309727 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.3097 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 626.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1586 SHOW: average of selected elements = -8.926409 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -8.92641 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1586 SHOW: average of selected elements = 6.642182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.64218 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 22 atoms have been selected out of 1586 SHOW: average of selected elements = 17.581318 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.5813 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 10 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 650.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = -10.313500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -10.3135 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 2.466750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 2.46675 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 16.913625 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.9136 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 664.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = -14.194000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -14.1940 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = -0.180000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -0.180000 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = 13.677000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.6770 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 688.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -14.902273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -14.9023 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -1.658364 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to -1.65836 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 17.627818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.6278 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 703.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -13.108000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -13.1080 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 1.653455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 1.65345 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 20.477545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.4775 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 725.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -16.003545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -16.0035 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 3.520000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 3.52000 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 22.784364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.7844 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 740.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -19.360100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -19.3601 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 6.427000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 6.42700 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 20.257800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.2578 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 754.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = -16.057600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -16.0576 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 8.847200 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 8.84720 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 20.424800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.4248 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 761.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = -14.266750 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -14.2668 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 10.040500 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 10.0405 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 18.002250 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.0023 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 775.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -17.216636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -17.2166 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 11.415727 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 11.4157 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 13.892091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.8921 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 797.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -14.668000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -14.6680 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 13.115545 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.1155 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 11.756000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 11.7560 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 811.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -10.756600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -10.7566 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 14.533700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 14.5337 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 10.720500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.7205 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 827.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -14.249545 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -14.2495 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 18.231000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 18.2310 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 10.915818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.9158 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 849.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -14.625364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -14.6254 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 16.354273 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 16.3543 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 15.625364 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.6254 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 864.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -9.833100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -9.83310 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 15.728400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.7284 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 15.260200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.2602 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 880.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -7.816818 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.81682 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 19.753182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 19.7532 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 17.179273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.1793 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 902.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -3.550909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -3.55091 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 17.825909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 17.8259 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 15.697636 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.6976 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 921.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -1.727091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.72709 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 19.926182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 19.9262 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 19.494545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.4945 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 940.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 2.820333 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.82033 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 20.089556 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 20.0896 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 18.555667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.5557 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 951.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 4.280429 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.28043 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 21.552571 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 21.5526 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 21.557000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.5570 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 961.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 1.529400 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.52940 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 23.393400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 23.3934 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 21.984400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.9844 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 968.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 1.719364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.71936 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 25.403091 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 25.4031 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 18.706455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.7065 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 990.000 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -2.676000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -2.67600 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 24.751900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 24.7519 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 17.042800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.0428 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1006.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -1.827364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.82736 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 22.099818 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 22.0998 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 13.848909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.8489 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1025.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -4.378364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.37836 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 24.718000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 24.7180 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 9.851182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.85118 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1040.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -6.034700 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -6.03470 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 20.964700 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 20.9647 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 8.117400 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 8.11740 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1054.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = -5.050444 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -5.05044 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 23.316889 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 23.3169 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 5.233333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.23333 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1065.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -1.147455 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -1.14745 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 24.498182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 24.4982 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 7.139182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.13918 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1087.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 2.054000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.05400 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 21.710455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 21.7105 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 5.207818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.20782 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1101.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 4.703000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.70300 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 19.079900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 19.0799 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 7.715500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.71550 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1117.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 8.116636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 8.11664 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 22.008455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 22.0085 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 5.574182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.57418 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1139.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 4.381500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 4.38150 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 25.343800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 25.3438 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 6.777800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.77780 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 4 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1151.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1586 SHOW: average of selected elements = 3.715368 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 3.71537 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1586 SHOW: average of selected elements = 23.429474 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 23.4295 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 19 atoms have been selected out of 1586 SHOW: average of selected elements = 12.545737 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.5457 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1172.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = 10.176500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.1765 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = 20.711429 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 20.7114 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 14 atoms have been selected out of 1586 SHOW: average of selected elements = 10.311714 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.3117 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1196.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 11.909778 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 11.9098 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 24.514111 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 24.5141 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 10.808667 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.8087 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1207.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 14.310000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.3100 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 24.828750 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 24.8288 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 7.736500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 7.73650 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1221.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 18.212000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 18.2120 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 23.165000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 23.1650 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 9.126800 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 9.12680 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1237.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 19.937111 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 19.9371 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 22.949333 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 22.9493 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 9 atoms have been selected out of 1586 SHOW: average of selected elements = 5.239333 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 5.23933 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1248.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 20.191000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 20.1910 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 18.983600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 18.9836 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 6.499600 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.49960 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1262.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 17.663909 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 17.6639 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 15.298182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.2982 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 6.480182 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 6.48018 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1281.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 16.633429 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.6334 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 14.131286 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 14.1313 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 10.010143 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 10.0101 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1291.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 16.333600 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 16.3336 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 11.113800 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 11.1138 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 5 atoms have been selected out of 1586 SHOW: average of selected elements = 12.026000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 12.0260 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 3 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1298.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 14.047429 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 14.0474 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 12.055571 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.0556 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 14.098714 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 14.0987 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1308.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 10.927300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 10.9273 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 10.634600 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 10.6346 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 16.249900 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 16.2499 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1324.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 7.949182 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 7.94918 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 13.549636 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.5496 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 15.317455 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 15.3175 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1338.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 6.050273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 6.05027 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 13.383182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.3832 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 19.501000 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.5010 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1352.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 2.263100 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 2.26310 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 15.126300 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.1263 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 17.306200 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.3062 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1369.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1586 SHOW: average of selected elements = 1.062500 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to 1.06250 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1586 SHOW: average of selected elements = 16.490438 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 16.4904 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 16 atoms have been selected out of 1586 SHOW: average of selected elements = 22.072813 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 22.0728 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1387.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -4.046300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -4.04630 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 14.095000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 14.0950 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 20.190700 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.1907 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1403.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -7.289000 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -7.28900 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 16.865182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 16.8652 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 21.408818 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.4088 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1422.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -10.532273 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -10.5323 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 13.816455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.8165 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 21.956091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.9561 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 11 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1441.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -13.195364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -13.1954 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 17.480182 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 17.4802 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 21.041273 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 21.0413 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 8 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1458.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = -16.949857 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -16.9499 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 15.516143 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.5161 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 7 atoms have been selected out of 1586 SHOW: average of selected elements = 20.867857 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.8679 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 5 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1468.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = -20.084875 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -20.0849 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 16.314875 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 16.3149 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 8 atoms have been selected out of 1586 SHOW: average of selected elements = 19.183500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 19.1835 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1482.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -23.363300 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -23.3633 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 18.351400 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 18.3514 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 20.859300 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 20.8593 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 9 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1498.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -24.213091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -24.2131 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 15.432455 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 15.4325 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 23.977545 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.9775 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 7 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1512.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -28.446364 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -28.4464 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 13.999909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 13.9999 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 23.696909 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 23.6969 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1527.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -28.250636 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -28.2506 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 12.531909 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 12.5319 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 18.515091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 18.5151 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 13 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1549.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = -31.026091 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -31.0261 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 17.203000 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 17.2030 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 11 atoms have been selected out of 1586 SHOW: average of selected elements = 17.976091 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 17.9761 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 6 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco FOR ID LOOP: symbol ID set to 1564.00 (real) CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = -31.454800 CNSsolve> evaluate ($ave_x=$result) EVALUATE: symbol $AVE_X set to -31.4548 (real) CNSsolve> show ave(y) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 14.616900 CNSsolve> evaluate ($ave_y=$result) EVALUATE: symbol $AVE_Y set to 14.6169 (real) CNSsolve> show ave(z) (byres(id $id) and known) SELRPN: 10 atoms have been selected out of 1586 SHOW: average of selected elements = 13.903500 CNSsolve> evaluate ($ave_z=$result) EVALUATE: symbol $AVE_Z set to 13.9035 (real) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1586 CNSsolve> do (y=$ave_y) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1586 CNSsolve> do (z=$ave_z) (byres(id $id) and store1) SELRPN: 15 atoms have been selected out of 1586 CNSsolve> CNSsolve> end loop avco CNSsolve> for $id in id (tag and byres(store1)) loop avco CNSsolve> CNSsolve> show ave(x) (byres(id $id) and known) CNSsolve> evaluate ($ave_x=$result) CNSsolve> show ave(y) (byres(id $id) and known) CNSsolve> evaluate ($ave_y=$result) CNSsolve> show ave(z) (byres(id $id) and known) CNSsolve> evaluate ($ave_z=$result) CNSsolve> CNSsolve> do (x=$ave_x) (byres(id $id) and store1) CNSsolve> do (y=$ave_y) (byres(id $id) and store1) CNSsolve> do (z=$ave_z) (byres(id $id) and store1) CNSsolve> CNSsolve> end loop avco CNSsolve> CNSsolve> do (x=x+random(2.0)) (store1) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> do (y=y+random(2.0)) (store1) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> do (z=z+random(2.0)) (store1) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> CNSsolve> {- start parameter for the side chain building -} CNSsolve> parameter PARRDR> nbonds NBDSET> rcon=20. nbxmod=-2 repel=0.9 wmin=0.1 tolerance=1. NBDSET> rexp=2 irexp=2 inhibit=0.25 NBDSET> end PARRDR> end CNSsolve> CNSsolve> {- Friction coefficient, in 1/ps. -} CNSsolve> do (fbeta=100) (store1) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> CNSsolve> evaluate ($bath=300.0) EVALUATE: symbol $BATH set to 300.000 (real) CNSsolve> evaluate ($nstep=500) EVALUATE: symbol $NSTEP set to 500.000 (real) CNSsolve> evaluate ($timestep=0.0005) EVALUATE: symbol $TIMESTEP set to 0.500000E-03 (real) CNSsolve> CNSsolve> do (refy=mass) (store1) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> CNSsolve> do (mass=20) (store1) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> CNSsolve> igroup interaction SELRPN> (store1) (store1 or known) SELRPN: 809 atoms have been selected out of 1586 SELRPN: 1586 atoms have been selected out of 1586 IGROup> end CNSsolve> CNSsolve> {- turn on initial energy terms -} CNSsolve> flags exclude * include bond angle vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 2427 NBONDS: generating intra-molecular exclusion list with mode=-2 MAKINB: mode -2 found 809 exclusions and 0 interactions(1-4) %atoms " -7 -GLN -HG2 " and " -7 -GLN -HE21" only 0.09 A apart %atoms " -10 -ILE -HD12" and " -10 -ILE -HD13" only 0.09 A apart %atoms " -34 -LEU -HD11" and " -34 -LEU -HD23" only 0.09 A apart %atoms " -35 -LYS -HE2 " and " -35 -LYS -HZ3 " only 0.04 A apart %atoms " -38 -VAL -HN " and " -38 -VAL -HG12" only 0.10 A apart %atoms " -42 -TRP -HB1 " and " -42 -TRP -HD1 " only 0.07 A apart %atoms " -45 -GLU -HB1 " and " -45 -GLU -HB2 " only 0.09 A apart %atoms " -46 -LYS -HA " and " -46 -LYS -HZ1 " only 0.09 A apart %atoms " -50 -PRO -HA " and " -50 -PRO -HG1 " only 0.10 A apart %atoms " -51 -LYS -HD1 " and " -51 -LYS -HD2 " only 0.09 A apart %atoms " -64 -VAL -HG21" and " -64 -VAL -HG23" only 0.05 A apart %atoms " -68 -SER -HA " and " -68 -SER -HB1 " only 0.08 A apart %atoms " -76 -SER -HB1 " and " -76 -SER -HB2 " only 0.08 A apart %atoms " -93 -GLN -HG2 " and " -93 -GLN -HE21" only 0.06 A apart NBONDS: found 93986 intra-atom interactions NBONDS: found 14 nonbonded violations %atoms " -5 -HIS -HN " and " -5 -HIS -HB1 " only 0.08 A apart %atoms " -63 -LYS -HN " and " -63 -LYS -HG1 " only 0.07 A apart %atoms " -63 -LYS -HE2 " and " -63 -LYS -HZ3 " only 0.08 A apart %atoms " -64 -VAL -HN " and " -64 -VAL -HG12" only 0.02 A apart %atoms " -85 -VAL -HG13" and " -85 -VAL -HG21" only 0.09 A apart NBONDS: found 92854 intra-atom interactions NBONDS: found 5 nonbonded violations NBONDS: found 88872 intra-atom interactions %atoms " -57 -LYS -HB2 " and " -57 -LYS -HG1 " only 0.05 A apart NBONDS: found 86198 intra-atom interactions NBONDS: found 1 nonbonded violations NBONDS: found 86571 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =403893.836 grad(E)=604.161 E(BOND)=65691.410 E(ANGL)=195529.148 | | E(VDW )=142673.277 | ------------------------------------------------------------------------------- NBONDS: found 87184 intra-atom interactions NBONDS: found 87483 intra-atom interactions NBONDS: found 87362 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =143160.621 grad(E)=342.655 E(BOND)=21462.828 E(ANGL)=48113.888 | | E(VDW )=73583.905 | ------------------------------------------------------------------------------- NBONDS: found 87440 intra-atom interactions NBONDS: found 87560 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0003 ----------------------- | Etotal =126500.755 grad(E)=321.443 E(BOND)=19709.566 E(ANGL)=39481.927 | | E(VDW )=67309.263 | ------------------------------------------------------------------------------- NBONDS: found 87644 intra-atom interactions NBONDS: found 87621 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =122985.343 grad(E)=317.823 E(BOND)=19448.654 E(ANGL)=37759.325 | | E(VDW )=65777.364 | ------------------------------------------------------------------------------- NBONDS: found 87558 intra-atom interactions NBONDS: found 87560 intra-atom interactions --------------- cycle= 50 ------ stepsize= -0.0002 ----------------------- | Etotal =121961.490 grad(E)=318.285 E(BOND)=19908.164 E(ANGL)=36951.672 | | E(VDW )=65101.654 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> CNSsolve> flags exclude vdw include impr end CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=50 Cartesian Dynamics> timestep=$timestep Cartesian Dynamics> tcoupling=true temperature=$bath DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=$nstep Cartesian Dynamics> cmremove=false Cartesian Dynamics> end -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=533335.715 E(kin)=719.635 temperature=298.423 | | Etotal =532616.080 grad(E)=677.992 E(BOND)=19908.164 E(ANGL)=36951.672 | | E(IMPR)=475756.244 | ------------------------------------------------------------------------------- -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=351301.725 E(kin)=52596.558 temperature=21811.118 | | Etotal =298705.166 grad(E)=412.646 E(BOND)=36138.375 E(ANGL)=103310.864 | | E(IMPR)=159255.927 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.66214 13.70111 13.50749 velocity [A/ps] : 1.19383 0.59764 0.38095 ang. mom. [amu A/ps] : -11730.88068-261950.98624 -12689.80860 kin. ener. [Kcal/mol] : 37.26961 CNSsolve> CNSsolve> flags include vdw end CNSsolve> CNSsolve> minimize powell nstep=50 nprint=10 end POWELL: number of degrees of freedom= 2427 NBONDS: found 87191 intra-atom interactions NBONDS: found 87162 intra-atom interactions NBONDS: found 87258 intra-atom interactions NBONDS: found 87435 intra-atom interactions NBONDS: found 87766 intra-atom interactions NBONDS: found 87583 intra-atom interactions --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =271541.830 grad(E)=403.891 E(BOND)=35258.422 E(ANGL)=75047.556 | | E(IMPR)=119265.426 E(VDW )=41970.425 | ------------------------------------------------------------------------------- NBONDS: found 87829 intra-atom interactions NBONDS: found 87739 intra-atom interactions NBONDS: found 87649 intra-atom interactions NBONDS: found 87706 intra-atom interactions NBONDS: found 87549 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0004 ----------------------- | Etotal =174996.961 grad(E)=270.324 E(BOND)=18583.455 E(ANGL)=29709.989 | | E(IMPR)=85207.331 E(VDW )=41496.186 | ------------------------------------------------------------------------------- NBONDS: found 87615 intra-atom interactions NBONDS: found 87612 intra-atom interactions NBONDS: found 87597 intra-atom interactions --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =161455.284 grad(E)=268.205 E(BOND)=17434.230 E(ANGL)=28631.446 | | E(IMPR)=74232.409 E(VDW )=41157.199 | ------------------------------------------------------------------------------- NBONDS: found 87635 intra-atom interactions NBONDS: found 87593 intra-atom interactions NBONDS: found 87574 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =136280.872 grad(E)=271.827 E(BOND)=17962.427 E(ANGL)=23831.744 | | E(IMPR)=54541.982 E(VDW )=39944.721 | ------------------------------------------------------------------------------- NBONDS: found 87594 intra-atom interactions NBONDS: found 87533 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0005 ----------------------- | Etotal =121492.777 grad(E)=263.606 E(BOND)=16814.582 E(ANGL)=17725.077 | | E(IMPR)=48445.936 E(VDW )=38507.182 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=50 Cartesian Dynamics> timestep=$timestep Cartesian Dynamics> tcoupling=true temperature=$bath DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=$nstep Cartesian Dynamics> cmremove=false Cartesian Dynamics> end -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=122242.804 E(kin)=750.027 temperature=311.027 | | Etotal =121492.777 grad(E)=263.606 E(BOND)=16814.582 E(ANGL)=17725.077 | | E(IMPR)=48445.936 E(VDW )=38507.182 | ------------------------------------------------------------------------------- NBONDS: found 87553 intra-atom interactions NBONDS: found 87649 intra-atom interactions -------------------- final step= 50 at 0.02500 ps --------------------- | E(kin)+E(total)=119890.587 E(kin)=1593.258 temperature=660.704 | | Etotal =118297.329 grad(E)=269.397 E(BOND)=17234.482 E(ANGL)=17061.258 | | E(IMPR)=45496.580 E(VDW )=38505.009 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.64230 13.72697 13.50945 velocity [A/ps] : 0.00820 -0.18027 0.24616 ang. mom. [amu A/ps] : 42221.99204 50441.92887 55138.78542 kin. ener. [Kcal/mol] : 1.80130 CNSsolve> CNSsolve> parameter PARRDR> nbonds NBDSET> rcon=2. nbxmod=-3 repel=0.75 NBDSET> end PARRDR> end CNSsolve> CNSsolve> minimize powell nstep=100 nprint=25 end POWELL: number of degrees of freedom= 2427 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2666 exclusions and 0 interactions(1-4) NBONDS: found 85803 intra-atom interactions NBONDS: found 86267 intra-atom interactions NBONDS: found 86226 intra-atom interactions NBONDS: found 86229 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =55582.983 grad(E)=335.823 E(BOND)=1584.566 E(ANGL)=13930.451 | | E(IMPR)=40065.581 E(VDW )=2.384 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =50797.090 grad(E)=68.280 E(BOND)=1611.263 E(ANGL)=14135.018 | | E(IMPR)=35048.183 E(VDW )=2.625 | ------------------------------------------------------------------------------- POWELL: Line search terminated POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$nstep Cartesian Dynamics> timestep=$timestep Cartesian Dynamics> tcoupling=true temperature=$bath DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=$nstep Cartesian Dynamics> cmremove=false Cartesian Dynamics> end -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=51525.725 E(kin)=728.636 temperature=302.156 | | Etotal =50797.089 grad(E)=68.280 E(BOND)=1611.263 E(ANGL)=14135.018 | | E(IMPR)=35048.183 E(VDW )=2.625 | ------------------------------------------------------------------------------- NBONDS: found 86225 intra-atom interactions NBONDS: found 86272 intra-atom interactions NBONDS: found 86279 intra-atom interactions NBONDS: found 86294 intra-atom interactions NBONDS: found 86260 intra-atom interactions NBONDS: found 86274 intra-atom interactions NBONDS: found 86229 intra-atom interactions NBONDS: found 86179 intra-atom interactions NBONDS: found 86155 intra-atom interactions NBONDS: found 86171 intra-atom interactions NBONDS: found 86184 intra-atom interactions NBONDS: found 86231 intra-atom interactions NBONDS: found 86300 intra-atom interactions NBONDS: found 86348 intra-atom interactions NBONDS: found 86341 intra-atom interactions NBONDS: found 86333 intra-atom interactions NBONDS: found 86323 intra-atom interactions NBONDS: found 86285 intra-atom interactions NBONDS: found 86291 intra-atom interactions NBONDS: found 86304 intra-atom interactions NBONDS: found 86266 intra-atom interactions NBONDS: found 86228 intra-atom interactions NBONDS: found 86214 intra-atom interactions NBONDS: found 86197 intra-atom interactions NBONDS: found 86248 intra-atom interactions NBONDS: found 86264 intra-atom interactions NBONDS: found 86302 intra-atom interactions NBONDS: found 86328 intra-atom interactions NBONDS: found 86345 intra-atom interactions NBONDS: found 86317 intra-atom interactions NBONDS: found 86266 intra-atom interactions NBONDS: found 86220 intra-atom interactions NBONDS: found 86215 intra-atom interactions NBONDS: found 86225 intra-atom interactions NBONDS: found 86261 intra-atom interactions NBONDS: found 86316 intra-atom interactions NBONDS: found 86303 intra-atom interactions NBONDS: found 86291 intra-atom interactions NBONDS: found 86260 intra-atom interactions NBONDS: found 86257 intra-atom interactions NBONDS: found 86279 intra-atom interactions NBONDS: found 86283 intra-atom interactions NBONDS: found 86286 intra-atom interactions NBONDS: found 86285 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=7353.731 E(kin)=1953.664 temperature=810.159 | | Etotal =5400.068 grad(E)=95.175 E(BOND)=2203.632 E(ANGL)=1631.546 | | E(IMPR)=1561.245 E(VDW )=3.645 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.64164 13.72885 13.51204 velocity [A/ps] : -0.12414 0.34390 -0.32180 ang. mom. [amu A/ps] : 63349.07491 -51261.09679 -10812.64461 kin. ener. [Kcal/mol] : 4.58693 CNSsolve> CNSsolve> {- turn on all energy terms -} CNSsolve> flags include dihe ? end EFLAGS: the following energy flags are set EFLAGS: BOND ANGL DIHE IMPR VDW CNSsolve> CNSsolve> {- set repel to ~vdw radii -} CNSsolve> parameter PARRDR> nbonds NBDSET> repel=0.89 NBDSET> end PARRDR> end CNSsolve> CNSsolve> minimize powell nstep=500 nprint=50 end POWELL: number of degrees of freedom= 2427 NBONDS: generating intra-molecular exclusion list with mode=-3 MAKINB: mode -3 found 2666 exclusions and 0 interactions(1-4) NBONDS: found 86283 intra-atom interactions NBONDS: found 86279 intra-atom interactions NBONDS: found 86324 intra-atom interactions NBONDS: found 86294 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =2713.157 grad(E)=48.477 E(BOND)=41.292 E(ANGL)=2150.392 | | E(DIHE)=82.674 E(IMPR)=362.771 E(VDW )=76.028 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =2713.157 grad(E)=48.477 E(BOND)=41.292 E(ANGL)=2150.392 | | E(DIHE)=82.674 E(IMPR)=362.771 E(VDW )=76.028 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =2713.157 grad(E)=48.477 E(BOND)=41.292 E(ANGL)=2150.392 | | E(DIHE)=82.674 E(IMPR)=362.771 E(VDW )=76.028 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =2713.157 grad(E)=48.477 E(BOND)=41.292 E(ANGL)=2150.392 | | E(DIHE)=82.674 E(IMPR)=362.771 E(VDW )=76.028 | ------------------------------------------------------------------------------- --------------- cycle= 250 ------ stepsize= 0.0000 ----------------------- | Etotal =2713.157 grad(E)=48.477 E(BOND)=41.292 E(ANGL)=2150.392 | | E(DIHE)=82.674 E(IMPR)=362.771 E(VDW )=76.028 | ------------------------------------------------------------------------------- --------------- cycle= 300 ------ stepsize= 0.0000 ----------------------- | Etotal =2713.157 grad(E)=48.477 E(BOND)=41.292 E(ANGL)=2150.392 | | E(DIHE)=82.674 E(IMPR)=362.771 E(VDW )=76.028 | ------------------------------------------------------------------------------- --------------- cycle= 350 ------ stepsize= 0.0000 ----------------------- | Etotal =2713.157 grad(E)=48.477 E(BOND)=41.292 E(ANGL)=2150.392 | | E(DIHE)=82.674 E(IMPR)=362.771 E(VDW )=76.028 | ------------------------------------------------------------------------------- --------------- cycle= 400 ------ stepsize= 0.0000 ----------------------- | Etotal =2713.157 grad(E)=48.477 E(BOND)=41.292 E(ANGL)=2150.392 | | E(DIHE)=82.674 E(IMPR)=362.771 E(VDW )=76.028 | ------------------------------------------------------------------------------- --------------- cycle= 450 ------ stepsize= 0.0000 ----------------------- | Etotal =2713.157 grad(E)=48.477 E(BOND)=41.292 E(ANGL)=2150.392 | | E(DIHE)=82.674 E(IMPR)=362.771 E(VDW )=76.028 | ------------------------------------------------------------------------------- --------------- cycle= 500 ------ stepsize= 0.0000 ----------------------- | Etotal =2713.157 grad(E)=48.477 E(BOND)=41.292 E(ANGL)=2150.392 | | E(DIHE)=82.674 E(IMPR)=362.771 E(VDW )=76.028 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> flags exclude * include bond angl impr dihe vdw end CNSsolve> CNSsolve> {- return masses to something sensible -} CNSsolve> do (mass=refy) (store1) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> CNSsolve> do (vx=maxwell($bath)) (store1) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> do (vy=maxwell($bath)) (store1) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> do (vz=maxwell($bath)) (store1) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> CNSsolve> dynamics cartesian Cartesian Dynamics> nstep=$nstep Cartesian Dynamics> timestep=$timestep Cartesian Dynamics> tcoupling=true temperature=$bath DCART: temperature coupling (TCOUpling) enabled Cartesian Dynamics> nprint=$nstep Cartesian Dynamics> cmremove=false Cartesian Dynamics> end -------------------------- Cartesian dynamics start --------------------------- | E(kin)+E(total)=3462.431 E(kin)=749.274 temperature=310.714 | | Etotal =2713.157 grad(E)=48.477 E(BOND)=41.292 E(ANGL)=2150.392 | | E(DIHE)=82.674 E(IMPR)=362.771 E(VDW )=76.028 | ------------------------------------------------------------------------------- NBONDS: found 86234 intra-atom interactions NBONDS: found 86206 intra-atom interactions NBONDS: found 86207 intra-atom interactions NBONDS: found 86219 intra-atom interactions NBONDS: found 86259 intra-atom interactions NBONDS: found 86282 intra-atom interactions NBONDS: found 86285 intra-atom interactions NBONDS: found 86290 intra-atom interactions NBONDS: found 86278 intra-atom interactions NBONDS: found 86272 intra-atom interactions NBONDS: found 86273 intra-atom interactions NBONDS: found 86268 intra-atom interactions NBONDS: found 86315 intra-atom interactions NBONDS: found 86289 intra-atom interactions NBONDS: found 86229 intra-atom interactions NBONDS: found 86194 intra-atom interactions NBONDS: found 86179 intra-atom interactions NBONDS: found 86195 intra-atom interactions NBONDS: found 86201 intra-atom interactions NBONDS: found 86218 intra-atom interactions NBONDS: found 86210 intra-atom interactions NBONDS: found 86194 intra-atom interactions NBONDS: found 86204 intra-atom interactions NBONDS: found 86211 intra-atom interactions NBONDS: found 86214 intra-atom interactions NBONDS: found 86223 intra-atom interactions NBONDS: found 86230 intra-atom interactions NBONDS: found 86210 intra-atom interactions NBONDS: found 86236 intra-atom interactions NBONDS: found 86261 intra-atom interactions NBONDS: found 86260 intra-atom interactions NBONDS: found 86273 intra-atom interactions NBONDS: found 86263 intra-atom interactions NBONDS: found 86256 intra-atom interactions NBONDS: found 86223 intra-atom interactions NBONDS: found 86194 intra-atom interactions NBONDS: found 86168 intra-atom interactions NBONDS: found 86193 intra-atom interactions NBONDS: found 86207 intra-atom interactions NBONDS: found 86226 intra-atom interactions NBONDS: found 86269 intra-atom interactions NBONDS: found 86279 intra-atom interactions NBONDS: found 86278 intra-atom interactions NBONDS: found 86281 intra-atom interactions NBONDS: found 86286 intra-atom interactions NBONDS: found 86269 intra-atom interactions NBONDS: found 86242 intra-atom interactions NBONDS: found 86203 intra-atom interactions NBONDS: found 86177 intra-atom interactions NBONDS: found 86217 intra-atom interactions NBONDS: found 86196 intra-atom interactions NBONDS: found 86193 intra-atom interactions NBONDS: found 86218 intra-atom interactions NBONDS: found 86262 intra-atom interactions NBONDS: found 86283 intra-atom interactions NBONDS: found 86276 intra-atom interactions NBONDS: found 86265 intra-atom interactions NBONDS: found 86252 intra-atom interactions NBONDS: found 86252 intra-atom interactions NBONDS: found 86274 intra-atom interactions NBONDS: found 86294 intra-atom interactions NBONDS: found 86298 intra-atom interactions NBONDS: found 86262 intra-atom interactions NBONDS: found 86233 intra-atom interactions NBONDS: found 86200 intra-atom interactions NBONDS: found 86218 intra-atom interactions NBONDS: found 86250 intra-atom interactions NBONDS: found 86255 intra-atom interactions NBONDS: found 86232 intra-atom interactions NBONDS: found 86241 intra-atom interactions NBONDS: found 86254 intra-atom interactions NBONDS: found 86251 intra-atom interactions NBONDS: found 86259 intra-atom interactions NBONDS: found 86236 intra-atom interactions NBONDS: found 86220 intra-atom interactions NBONDS: found 86242 intra-atom interactions NBONDS: found 86260 intra-atom interactions NBONDS: found 86287 intra-atom interactions NBONDS: found 86310 intra-atom interactions NBONDS: found 86302 intra-atom interactions NBONDS: found 86272 intra-atom interactions NBONDS: found 86249 intra-atom interactions NBONDS: found 86242 intra-atom interactions NBONDS: found 86258 intra-atom interactions NBONDS: found 86255 intra-atom interactions NBONDS: found 86247 intra-atom interactions NBONDS: found 86248 intra-atom interactions NBONDS: found 86269 intra-atom interactions NBONDS: found 86300 intra-atom interactions NBONDS: found 86310 intra-atom interactions NBONDS: found 86294 intra-atom interactions NBONDS: found 86286 intra-atom interactions NBONDS: found 86280 intra-atom interactions NBONDS: found 86277 intra-atom interactions NBONDS: found 86270 intra-atom interactions NBONDS: found 86279 intra-atom interactions NBONDS: found 86293 intra-atom interactions NBONDS: found 86291 intra-atom interactions NBONDS: found 86293 intra-atom interactions NBONDS: found 86288 intra-atom interactions NBONDS: found 86277 intra-atom interactions NBONDS: found 86276 intra-atom interactions NBONDS: found 86275 intra-atom interactions NBONDS: found 86295 intra-atom interactions NBONDS: found 86286 intra-atom interactions NBONDS: found 86287 intra-atom interactions NBONDS: found 86287 intra-atom interactions NBONDS: found 86284 intra-atom interactions NBONDS: found 86272 intra-atom interactions NBONDS: found 86237 intra-atom interactions NBONDS: found 86233 intra-atom interactions NBONDS: found 86229 intra-atom interactions NBONDS: found 86243 intra-atom interactions NBONDS: found 86276 intra-atom interactions NBONDS: found 86278 intra-atom interactions NBONDS: found 86283 intra-atom interactions NBONDS: found 86283 intra-atom interactions NBONDS: found 86282 intra-atom interactions NBONDS: found 86278 intra-atom interactions NBONDS: found 86281 intra-atom interactions NBONDS: found 86279 intra-atom interactions NBONDS: found 86284 intra-atom interactions NBONDS: found 86281 intra-atom interactions NBONDS: found 86259 intra-atom interactions NBONDS: found 86243 intra-atom interactions NBONDS: found 86230 intra-atom interactions NBONDS: found 86213 intra-atom interactions NBONDS: found 86192 intra-atom interactions NBONDS: found 86207 intra-atom interactions NBONDS: found 86216 intra-atom interactions NBONDS: found 86234 intra-atom interactions NBONDS: found 86256 intra-atom interactions NBONDS: found 86280 intra-atom interactions NBONDS: found 86293 intra-atom interactions NBONDS: found 86293 intra-atom interactions NBONDS: found 86281 intra-atom interactions NBONDS: found 86250 intra-atom interactions NBONDS: found 86239 intra-atom interactions NBONDS: found 86236 intra-atom interactions NBONDS: found 86222 intra-atom interactions NBONDS: found 86236 intra-atom interactions NBONDS: found 86268 intra-atom interactions NBONDS: found 86302 intra-atom interactions NBONDS: found 86313 intra-atom interactions NBONDS: found 86273 intra-atom interactions NBONDS: found 86239 intra-atom interactions NBONDS: found 86219 intra-atom interactions NBONDS: found 86193 intra-atom interactions NBONDS: found 86184 intra-atom interactions NBONDS: found 86197 intra-atom interactions NBONDS: found 86235 intra-atom interactions NBONDS: found 86266 intra-atom interactions NBONDS: found 86274 intra-atom interactions NBONDS: found 86252 intra-atom interactions NBONDS: found 86225 intra-atom interactions NBONDS: found 86211 intra-atom interactions NBONDS: found 86184 intra-atom interactions NBONDS: found 86195 intra-atom interactions NBONDS: found 86218 intra-atom interactions NBONDS: found 86255 intra-atom interactions NBONDS: found 86263 intra-atom interactions NBONDS: found 86275 intra-atom interactions NBONDS: found 86281 intra-atom interactions NBONDS: found 86269 intra-atom interactions NBONDS: found 86280 intra-atom interactions NBONDS: found 86271 intra-atom interactions NBONDS: found 86260 intra-atom interactions NBONDS: found 86240 intra-atom interactions NBONDS: found 86246 intra-atom interactions NBONDS: found 86231 intra-atom interactions NBONDS: found 86219 intra-atom interactions NBONDS: found 86213 intra-atom interactions NBONDS: found 86198 intra-atom interactions NBONDS: found 86197 intra-atom interactions NBONDS: found 86212 intra-atom interactions NBONDS: found 86223 intra-atom interactions NBONDS: found 86230 intra-atom interactions NBONDS: found 86243 intra-atom interactions NBONDS: found 86245 intra-atom interactions NBONDS: found 86255 intra-atom interactions NBONDS: found 86235 intra-atom interactions NBONDS: found 86232 intra-atom interactions NBONDS: found 86229 intra-atom interactions NBONDS: found 86252 intra-atom interactions NBONDS: found 86288 intra-atom interactions NBONDS: found 86328 intra-atom interactions NBONDS: found 86350 intra-atom interactions NBONDS: found 86325 intra-atom interactions NBONDS: found 86293 intra-atom interactions NBONDS: found 86273 intra-atom interactions NBONDS: found 86245 intra-atom interactions NBONDS: found 86224 intra-atom interactions NBONDS: found 86194 intra-atom interactions NBONDS: found 86201 intra-atom interactions NBONDS: found 86212 intra-atom interactions NBONDS: found 86224 intra-atom interactions NBONDS: found 86231 intra-atom interactions NBONDS: found 86243 intra-atom interactions NBONDS: found 86278 intra-atom interactions NBONDS: found 86291 intra-atom interactions NBONDS: found 86272 intra-atom interactions NBONDS: found 86257 intra-atom interactions NBONDS: found 86246 intra-atom interactions NBONDS: found 86244 intra-atom interactions NBONDS: found 86225 intra-atom interactions NBONDS: found 86227 intra-atom interactions NBONDS: found 86219 intra-atom interactions NBONDS: found 86214 intra-atom interactions NBONDS: found 86220 intra-atom interactions NBONDS: found 86219 intra-atom interactions NBONDS: found 86225 intra-atom interactions NBONDS: found 86219 intra-atom interactions NBONDS: found 86223 intra-atom interactions NBONDS: found 86206 intra-atom interactions NBONDS: found 86207 intra-atom interactions NBONDS: found 86209 intra-atom interactions NBONDS: found 86207 intra-atom interactions NBONDS: found 86221 intra-atom interactions NBONDS: found 86231 intra-atom interactions NBONDS: found 86235 intra-atom interactions NBONDS: found 86252 intra-atom interactions NBONDS: found 86257 intra-atom interactions NBONDS: found 86254 intra-atom interactions NBONDS: found 86247 intra-atom interactions NBONDS: found 86245 intra-atom interactions NBONDS: found 86243 intra-atom interactions NBONDS: found 86260 intra-atom interactions NBONDS: found 86286 intra-atom interactions NBONDS: found 86293 intra-atom interactions NBONDS: found 86283 intra-atom interactions NBONDS: found 86284 intra-atom interactions NBONDS: found 86272 intra-atom interactions NBONDS: found 86265 intra-atom interactions NBONDS: found 86250 intra-atom interactions NBONDS: found 86207 intra-atom interactions NBONDS: found 86183 intra-atom interactions NBONDS: found 86184 intra-atom interactions NBONDS: found 86219 intra-atom interactions NBONDS: found 86253 intra-atom interactions NBONDS: found 86247 intra-atom interactions NBONDS: found 86252 intra-atom interactions NBONDS: found 86264 intra-atom interactions NBONDS: found 86286 intra-atom interactions NBONDS: found 86298 intra-atom interactions NBONDS: found 86280 intra-atom interactions NBONDS: found 86238 intra-atom interactions NBONDS: found 86211 intra-atom interactions NBONDS: found 86191 intra-atom interactions NBONDS: found 86189 intra-atom interactions NBONDS: found 86206 intra-atom interactions NBONDS: found 86231 intra-atom interactions NBONDS: found 86254 intra-atom interactions NBONDS: found 86247 intra-atom interactions NBONDS: found 86236 intra-atom interactions NBONDS: found 86221 intra-atom interactions NBONDS: found 86211 intra-atom interactions NBONDS: found 86210 intra-atom interactions NBONDS: found 86217 intra-atom interactions NBONDS: found 86246 intra-atom interactions NBONDS: found 86262 intra-atom interactions NBONDS: found 86278 intra-atom interactions NBONDS: found 86284 intra-atom interactions NBONDS: found 86286 intra-atom interactions NBONDS: found 86262 intra-atom interactions NBONDS: found 86220 intra-atom interactions NBONDS: found 86184 intra-atom interactions NBONDS: found 86160 intra-atom interactions NBONDS: found 86151 intra-atom interactions NBONDS: found 86176 intra-atom interactions NBONDS: found 86206 intra-atom interactions NBONDS: found 86248 intra-atom interactions NBONDS: found 86262 intra-atom interactions NBONDS: found 86267 intra-atom interactions NBONDS: found 86270 intra-atom interactions NBONDS: found 86264 intra-atom interactions NBONDS: found 86260 intra-atom interactions NBONDS: found 86233 intra-atom interactions NBONDS: found 86192 intra-atom interactions NBONDS: found 86164 intra-atom interactions NBONDS: found 86148 intra-atom interactions NBONDS: found 86164 intra-atom interactions -------------------- final step= 500 at 0.25000 ps --------------------- | E(kin)+E(total)=26459.372 E(kin)=6711.503 temperature=2783.174 | | Etotal =19747.869 grad(E)=212.615 E(BOND)=15260.868 E(ANGL)=1825.708 | | E(DIHE)=6.913 E(IMPR)=2582.990 E(VDW )=71.390 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -3.70881 13.88221 13.52316 velocity [A/ps] : 1.12903 -1.27970 -2.74282 ang. mom. [amu A/ps] : 6045.87152 19075.52723 28724.84150 kin. ener. [Kcal/mol] : 10.54334 CNSsolve> CNSsolve> {- some final minimisation -} CNSsolve> minimize powell POWELL> nstep=500 POWELL> drop=40.0 POWELL> nprint=50 POWELL> end POWELL: number of degrees of freedom= 2427 NBONDS: found 86193 intra-atom interactions NBONDS: found 86214 intra-atom interactions NBONDS: found 86230 intra-atom interactions --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =2611.113 grad(E)=59.470 E(BOND)=59.085 E(ANGL)=1280.130 | | E(DIHE)=6.887 E(IMPR)=1199.611 E(VDW )=65.400 | ------------------------------------------------------------------------------- POWELL: Line search terminated POWELL: Current coordinates set to last minimum CNSsolve> CNSsolve> print thres=0.02 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 13 NE | 13 HE ) 1.024 0.980 0.044 1.966 1000.000 ( 75 NE | 75 HE ) 1.215 0.980 0.235 55.459 1000.000 Number of violations greater 0.020: 2 RMS deviation= 0.009 CNSsolve> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 13 CD | 13 NE | 13 HE ) 75.685 118.099 -42.414 273.990 500.000 ( 13 HE | 13 NE | 13 CZ ) 159.546 119.249 40.297 247.324 500.000 ( 44 CD | 44 NE | 44 HE ) 71.822 118.099 -46.277 326.181 500.000 ( 44 HE | 44 NE | 44 CZ ) 138.934 119.249 19.685 59.021 500.000 ( 75 CD | 75 NE | 75 HE ) 79.953 118.099 -38.146 221.626 500.000 ( 75 HE | 75 NE | 75 CZ ) 136.466 119.249 17.218 45.151 500.000 Number of violations greater 5.000: 6 RMS deviation= 2.127 CNSsolve> CNSsolve> end if CNSsolve> CNSsolve> fix selection=( none ) end SELRPN: 0 atoms have been selected out of 1586 CNSsolve> CNSsolve> end if CNSsolve> CNSsolve> set echo=false end SELRPN: 0 atoms have been selected out of 1586 SHOW: zero atoms selected NEXTCD: condition evaluated as true SELRPN: 0 atoms have been selected out of 1586 CNSsolve> CNSsolve> if (&set_bfactor=true) then NEXTCD: condition evaluated as false CNSsolve> do (b=&bfactor) ( all ) CNSsolve> else CNSsolve> show ave(b) (known and not(store1)) SELRPN: 777 atoms have been selected out of 1586 SHOW: average of selected elements = 0.000000 CNSsolve> do (b=$result) (store1 and (attr b < 0.01)) SELRPN: 809 atoms have been selected out of 1586 CNSsolve> end if CNSsolve> CNSsolve> if (&set_occupancy=true) then NEXTCD: condition evaluated as false CNSsolve> do (q=&occupancy) ( all ) CNSsolve> end if CNSsolve> CNSsolve> set echo=false end SELRPN: 809 atoms have been selected out of 1586 SHOW: sum over selected elements = 809.000000 NEXTCD: condition evaluated as false CNSsolve> CNSsolve> set remarks=reset end CNSsolve> CNSsolve> buffer message BUFFER> to=remarks BUFFER> dump BUFFER> end CNSsolve> CNSsolve> write coordinates output=&coordinate_outfile end ASSFIL: file 1xxx_2_cns.pdb opened. CNSsolve> CNSsolve>stop ============================================================ Maximum dynamic memory allocation: 974136 bytes Maximum dynamic memory overhead: 856 bytes Program started at: 23:15:18 on 3-Feb-04 Program stopped at: 23:15:43 on 3-Feb-04 CPU time used: 25.3800 seconds ============================================================